tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid

C94H100F6N10O10 — CID 163459001

IUPACtert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)cc5C#N)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)OC(C)(C)C)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)cc5C#N)cc4)nc3)CC2)CC1
InChIInChI=1S/C49H54F3N5O5.C45H46F3N5O5/c1-6-31-7-11-33(12-8-31)34-15-17-35(18-16-34)39-27-54-46(55-28-39)36-13-9-32(10-14-36)29-57(30-45(59)62-48(2,3)4)47(60)42-22-20-40(23-38(42)26-53)56-44(58)24-37-19-21-41(61-5)25-43(37)49(50,51)52;1-3-28-4-8-30(9-5-28)31-12-14-32(15-13-31)36-24-50-43(51-25-36)33-10-6-29(7-11-33)26-53(27-42(55)56)44(57)39-19-17-37(20-35(39)23-49)52-41(54)21-34-16-18-38(58-2)22-40(34)45(46,47)48/h9-10,13-14,17,19-23,25,27-28,31,33-34H,6-8,11-12,15-16,18,24,29-30H2,1-5H3,(H,56,58);6-7,10-11,14,16-20,22,24-25,28,30-31H,3-5,8-9,12-13,15,21,26-27H2,1-2H3,(H,52,54)(H,55,56)
InChIKeyBMYIYKYZYXPESJ-UHFFFAOYSA-N
MW1643.88 g/mol
LogP19.96
Rot. Bonds26

About tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid

tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid (PubChem CID 163459001) has the molecular formula C94H100F6N10O10 and a molecular weight of 1643.88 g/mol. Its IUPAC name is tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
PubChem CID163459001
Molecular FormulaC94H100F6N10O10
Molecular Weight1643.88 g/mol
Exact Mass1642.75
IUPAC Nametert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)cc5C#N)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)OC(C)(C)C)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)cc5C#N)cc4)nc3)CC2)CC1
InChIInChI=1S/C49H54F3N5O5.C45H46F3N5O5/c1-6-31-7-11-33(12-8-31)34-15-17-35(18-16-34)39-27-54-46(55-28-39)36-13-9-32(10-14-36)29-57(30-45(59)62-48(2,3)4)47(60)42-22-20-40(23-38(42)26-53)56-44(58)24-37-19-21-41(61-5)25-43(37)49(50,51)52;1-3-28-4-8-30(9-5-28)31-12-14-32(15-13-31)36-24-50-43(51-25-36)33-10-6-29(7-11-33)26-53(27-42(55)56)44(57)39-19-17-37(20-35(39)23-49)52-41(54)21-34-16-18-38(58-2)22-40(34)45(46,47)48/h9-10,13-14,17,19-23,25,27-28,31,33-34H,6-8,11-12,15-16,18,24,29-30H2,1-5H3,(H,56,58);6-7,10-11,14,16-20,22,24-25,28,30-31H,3-5,8-9,12-13,15,21,26-27H2,1-2H3,(H,52,54)(H,55,56)
InChIKeyBMYIYKYZYXPESJ-UHFFFAOYSA-N
XLogP19.96
TPSA280.02 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.88
LogP ≤ 519.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid 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 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid (CID 163459001) is tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid is CCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)cc5C#N)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)OC(C)(C)C)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)cc5C#N)cc4)nc3)CC2)CC1.
What is the InChIKey of tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is BMYIYKYZYXPESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F3N5O5.C45H46F3N5O5/c1-6-31-7-11-33(12-8-31)34-15-17-35(18-16-34)39-27-54-46(55-28-39)36-13-9-32(10-14-36)29-57(30-45(59)62-48(2,3)4)47(60)42-22-20-40(23-38(42)26-53)56-44(58)24-37-19-21-41(61-5)25-43(37)49(50,51)52;1-3-28-4-8-30(9-5-28)31-12-14-32(15-13-31)36-24-50-43(51-25-36)33-10-6-29(7-11-33)26-53(27-42(55)56)44(57)39-19-17-37(20-35(39)23-49)52-41(54)21-34-16-18-38(58-2)22-40(34)45(46,47)48/h9-10,13-14,17,19-23,25,27-28,31,33-34H,6-8,11-12,15-16,18,24,29-30H2,1-5H3,(H,56,58);6-7,10-11,14,16-20,22,24-25,28,30-31H,3-5,8-9,12-13,15,21,26-27H2,1-2H3,(H,52,54)(H,55,56).
What are the key properties of tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 1643.88 g/mol, XLogP of 19.96, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 163459001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).