tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium

C131H153ClF12K6N20O10 — CID 157111987

IUPACtert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium
SMILESC.C.C.C.C#Cc1ccccc1C1(C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCNCC4)nc3)ncc2C(F)(F)F)CC1.[K][K].[K][K].[K][K]
InChIInChI=1S/C33H38F3N5O3.C33H34F3N5O3.C28H30F3N5O.C21H24ClF3N4O2.C12H11NO.4CH4.6K/c2*1-31(2,3)44-30(43)41-16-12-23(13-17-41)26-10-8-21(19-38-26)18-28-39-20-25(33(34,35)36)27(40-28)11-9-22-6-4-5-7-24(22)32(14-15-32)29(37)42;29-28(30,31)22-17-35-25(15-18-5-7-23(34-16-18)20-9-13-33-14-10-20)36-24(22)8-6-19-3-1-2-4-21(19)27(11-12-27)26(32)37;1-20(2,3)31-19(30)29-8-6-14(7-9-29)16-5-4-13(11-26-16)10-17-27-12-15(18(22)28-17)21(23,24)25;1-2-9-5-3-4-6-10(9)12(7-8-12)11(13)14;;;;;;;;;;/h4-8,10,19-20,23H,9,11-18H2,1-3H3,(H2,37,42);4-8,10,19-20,23H,12-18H2,1-3H3,(H2,37,42);1-5,7,16-17,20,33H,6,8-15H2,(H2,32,37);4-5,11-12,14H,6-10H2,1-3H3;1,3-6H,7-8H2,(H2,13,14);4*1H4;;;;;;
InChIKeyAGYPZJVWCOAIQM-UHFFFAOYSA-N
MW2665.81 g/mol
LogP22.35
Rot. Bonds26

About tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium

tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium (PubChem CID 157111987) has the molecular formula C131H153ClF12K6N20O10 and a molecular weight of 2665.81 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium
PubChem CID157111987
Molecular FormulaC131H153ClF12K6N20O10
Molecular Weight2665.81 g/mol
Exact Mass2662.94
IUPAC Nametert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium
SMILESC.C.C.C.C#Cc1ccccc1C1(C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCNCC4)nc3)ncc2C(F)(F)F)CC1.[K][K].[K][K].[K][K]
InChIInChI=1S/C33H38F3N5O3.C33H34F3N5O3.C28H30F3N5O.C21H24ClF3N4O2.C12H11NO.4CH4.6K/c2*1-31(2,3)44-30(43)41-16-12-23(13-17-41)26-10-8-21(19-38-26)18-28-39-20-25(33(34,35)36)27(40-28)11-9-22-6-4-5-7-24(22)32(14-15-32)29(37)42;29-28(30,31)22-17-35-25(15-18-5-7-23(34-16-18)20-9-13-33-14-10-20)36-24(22)8-6-19-3-1-2-4-21(19)27(11-12-27)26(32)37;1-20(2,3)31-19(30)29-8-6-14(7-9-29)16-5-4-13(11-26-16)10-17-27-12-15(18(22)28-17)21(23,24)25;1-2-9-5-3-4-6-10(9)12(7-8-12)11(13)14;;;;;;;;;;/h4-8,10,19-20,23H,9,11-18H2,1-3H3,(H2,37,42);4-8,10,19-20,23H,12-18H2,1-3H3,(H2,37,42);1-5,7,16-17,20,33H,6,8-15H2,(H2,32,37);4-5,11-12,14H,6-10H2,1-3H3;1,3-6H,7-8H2,(H2,13,14);4*1H4;;;;;;
InChIKeyAGYPZJVWCOAIQM-UHFFFAOYSA-N
XLogP22.35
TPSA427.69 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002665.81
LogP ≤ 522.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium?
The IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium (CID 157111987) is tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium.
What is the SMILES notation for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium?
The canonical SMILES for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium is C.C.C.C.C#Cc1ccccc1C1(C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCNCC4)nc3)ncc2C(F)(F)F)CC1.[K][K].[K][K].[K][K].
What is the InChIKey of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium?
The InChIKey is AGYPZJVWCOAIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O3.C33H34F3N5O3.C28H30F3N5O.C21H24ClF3N4O2.C12H11NO.4CH4.6K/c2*1-31(2,3)44-30(43)41-16-12-23(13-17-41)26-10-8-21(19-38-26)18-28-39-20-25(33(34,35)36)27(40-28)11-9-22-6-4-5-7-24(22)32(14-15-32)29(37)42;29-28(30,31)22-17-35-25(15-18-5-7-23(34-16-18)20-9-13-33-14-10-20)36-24(22)8-6-19-3-1-2-4-21(19)27(11-12-27)26(32)37;1-20(2,3)31-19(30)29-8-6-14(7-9-29)16-5-4-13(11-26-16)10-17-27-12-15(18(22)28-17)21(23,24)25;1-2-9-5-3-4-6-10(9)12(7-8-12)11(13)14;;;;;;;;;;/h4-8,10,19-20,23H,9,11-18H2,1-3H3,(H2,37,42);4-8,10,19-20,23H,12-18H2,1-3H3,(H2,37,42);1-5,7,16-17,20,33H,6,8-15H2,(H2,32,37);4-5,11-12,14H,6-10H2,1-3H3;1,3-6H,7-8H2,(H2,13,14);4*1H4;;;;;;.
What are the key properties of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium?
tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium has a molecular weight of 2665.81 g/mol, XLogP of 22.35, 26 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]piperidine-1-carboxylate;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;1-[2-[2-[2-[(6-piperidin-4-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;potassiopotassium is sourced from PubChem (CID 157111987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).