4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide

C84H89ClF9K6N9O3 — CID 159685405

IUPAC4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide
SMILESC.C.C.C#Cc1ccccc1C1(C(N)=O)CC1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(C#Cc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(Cl)n2)cc1.[K][K].[K][K].[K][K]
InChIInChI=1S/C27H28F3N3O.C27H24F3N3O.C15H14ClF3N2.C12H11NO.3CH4.6K/c2*1-17(2)19-9-7-18(8-10-19)15-24-32-16-22(27(28,29)30)23(33-24)12-11-20-5-3-4-6-21(20)26(13-14-26)25(31)34;1-9(2)11-5-3-10(4-6-11)7-13-20-8-12(14(16)21-13)15(17,18)19;1-2-9-5-3-4-6-10(9)12(7-8-12)11(13)14;;;;;;;;;/h3-10,16-17H,11-15H2,1-2H3,(H2,31,34);3-10,16-17H,13-15H2,1-2H3,(H2,31,34);3-6,8-9H,7H2,1-2H3;1,3-6H,7-8H2,(H2,13,14);3*1H4;;;;;;
InChIKeyMVSPEZXQRTURGA-UHFFFAOYSA-N
MW1713.72 g/mol
LogP16.31
Rot. Bonds18

About 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide

4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 159685405) has the molecular formula C84H89ClF9K6N9O3 and a molecular weight of 1713.72 g/mol. Its IUPAC name is 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide
PubChem CID159685405
Molecular FormulaC84H89ClF9K6N9O3
Molecular Weight1713.72 g/mol
Exact Mass1711.45
IUPAC Name4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide
SMILESC.C.C.C#Cc1ccccc1C1(C(N)=O)CC1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(C#Cc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(Cl)n2)cc1.[K][K].[K][K].[K][K]
InChIInChI=1S/C27H28F3N3O.C27H24F3N3O.C15H14ClF3N2.C12H11NO.3CH4.6K/c2*1-17(2)19-9-7-18(8-10-19)15-24-32-16-22(27(28,29)30)23(33-24)12-11-20-5-3-4-6-21(20)26(13-14-26)25(31)34;1-9(2)11-5-3-10(4-6-11)7-13-20-8-12(14(16)21-13)15(17,18)19;1-2-9-5-3-4-6-10(9)12(7-8-12)11(13)14;;;;;;;;;/h3-10,16-17H,11-15H2,1-2H3,(H2,31,34);3-10,16-17H,13-15H2,1-2H3,(H2,31,34);3-6,8-9H,7H2,1-2H3;1,3-6H,7-8H2,(H2,13,14);3*1H4;;;;;;
InChIKeyMVSPEZXQRTURGA-UHFFFAOYSA-N
XLogP16.31
TPSA206.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001713.72
LogP ≤ 516.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide (CID 159685405) is 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide is C.C.C.C#Cc1ccccc1C1(C(N)=O)CC1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(C#Cc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(C)c1ccc(Cc2ncc(C(F)(F)F)c(Cl)n2)cc1.[K][K].[K][K].[K][K].
What is the InChIKey of 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is MVSPEZXQRTURGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O.C27H24F3N3O.C15H14ClF3N2.C12H11NO.3CH4.6K/c2*1-17(2)19-9-7-18(8-10-19)15-24-32-16-22(27(28,29)30)23(33-24)12-11-20-5-3-4-6-21(20)26(13-14-26)25(31)34;1-9(2)11-5-3-10(4-6-11)7-13-20-8-12(14(16)21-13)15(17,18)19;1-2-9-5-3-4-6-10(9)12(7-8-12)11(13)14;;;;;;;;;/h3-10,16-17H,11-15H2,1-2H3,(H2,31,34);3-10,16-17H,13-15H2,1-2H3,(H2,31,34);3-6,8-9H,7H2,1-2H3;1,3-6H,7-8H2,(H2,13,14);3*1H4;;;;;;.
What are the key properties of 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide?
4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 1713.72 g/mol, XLogP of 16.31, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidine;1-(2-ethynylphenyl)cyclopropane-1-carboxamide;methane;potassiopotassium;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159685405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).