(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H21F3N4O2 — CID 59977535

IUPAC(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)[C@@H]1CC(O)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)14-7-5-13(6-8-14)11-28-12-15(29)9-18(28)20(30)25-10-19-26-16-3-1-2-4-17(16)27-19/h1-8,15,18,29H,9-12H2,(H,25,30)(H,26,27)/t15?,18-/m0/s1
InChIKeyUYBUIHXILMEJMU-PKHIMPSTSA-N
MW418.42 g/mol
LogP2.83
Rot. Bonds5

About (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 59977535) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID59977535
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)[C@@H]1CC(O)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)14-7-5-13(6-8-14)11-28-12-15(29)9-18(28)20(30)25-10-19-26-16-3-1-2-4-17(16)27-19/h1-8,15,18,29H,9-12H2,(H,25,30)(H,26,27)/t15?,18-/m0/s1
InChIKeyUYBUIHXILMEJMU-PKHIMPSTSA-N
XLogP2.83
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]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

N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 20594444
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 59977513
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]benzamide
CID 146022167
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118493
N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 20594430
N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 17396832
cis-(1R,2S)-N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 41015281
N-(1H-benzimidazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 18105142
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 59977535) is (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)[C@@H]1CC(O)CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UYBUIHXILMEJMU-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)14-7-5-13(6-8-14)11-28-12-15(29)9-18(28)20(30)25-10-19-26-16-3-1-2-4-17(16)27-19/h1-8,15,18,29H,9-12H2,(H,25,30)(H,26,27)/t15?,18-/m0/s1.
What are the key properties of (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59977535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).