1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide

C37H53F3N6O2S — CID 171104822

IUPAC1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(CN2CCC(C(F)(F)F)CC2)NC(=O)C2CCCN2C(=O)C(N/C=C(\N)C2CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C37H53F3N6O2S/c1-24-32(49-23-43-24)27-14-12-26(13-15-27)30(22-45-19-16-28(17-20-45)37(38,39)40)44-34(47)31-11-8-18-46(31)35(48)33(36(2,3)4)42-21-29(41)25-9-6-5-7-10-25/h12-15,21,23,25,28,30-31,33,42H,5-11,16-20,22,41H2,1-4H3,(H,44,47)/b29-21-
InChIKeyUEECZJHEAYWWLN-ANYBSYGZSA-N
MW702.93 g/mol
LogP6.93
Rot. Bonds10

About 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171104822) has the molecular formula C37H53F3N6O2S and a molecular weight of 702.93 g/mol. Its IUPAC name is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID171104822
Molecular FormulaC37H53F3N6O2S
Molecular Weight702.93 g/mol
Exact Mass702.39
IUPAC Name1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(CN2CCC(C(F)(F)F)CC2)NC(=O)C2CCCN2C(=O)C(N/C=C(\N)C2CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C37H53F3N6O2S/c1-24-32(49-23-43-24)27-14-12-26(13-15-27)30(22-45-19-16-28(17-20-45)37(38,39)40)44-34(47)31-11-8-18-46(31)35(48)33(36(2,3)4)42-21-29(41)25-9-6-5-7-10-25/h12-15,21,23,25,28,30-31,33,42H,5-11,16-20,22,41H2,1-4H3,(H,44,47)/b29-21-
InChIKeyUEECZJHEAYWWLN-ANYBSYGZSA-N
XLogP6.93
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171105371
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 171105157
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
CID 171105091
(2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170244647
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate
CID 177224502
(2S)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374
5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 171104934
1-[2-(6-formamidohexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166823471
1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171103613
1-[2-[[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 169132618

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide (CID 171104822) is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CN2CCC(C(F)(F)F)CC2)NC(=O)C2CCCN2C(=O)C(N/C=C(\N)C2CCCCC2)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UEECZJHEAYWWLN-ANYBSYGZSA-N. The full InChI is InChI=1S/C37H53F3N6O2S/c1-24-32(49-23-43-24)27-14-12-26(13-15-27)30(22-45-19-16-28(17-20-45)37(38,39)40)44-34(47)31-11-8-18-46(31)35(48)33(36(2,3)4)42-21-29(41)25-9-6-5-7-10-25/h12-15,21,23,25,28,30-31,33,42H,5-11,16-20,22,41H2,1-4H3,(H,44,47)/b29-21-.
What are the key properties of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide?
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 702.93 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171104822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).