4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide

C27H21F3N4O — CID 16734720

IUPAC4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H]2CCN([C@@H](c3ccc(C#N)cc3)c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)23-11-9-21(10-12-23)25(20-5-1-18(15-31)2-6-20)34-14-13-24(17-34)33-26(35)22-7-3-19(16-32)4-8-22/h1-12,24-25H,13-14,17H2,(H,33,35)/t24-,25+/m1/s1
InChIKeyUYQOILLHPOVBHR-RPBOFIJWSA-N
MW474.49 g/mol
LogP5.04
Rot. Bonds5

About 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide

4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 16734720) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID16734720
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H]2CCN([C@@H](c3ccc(C#N)cc3)c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)23-11-9-21(10-12-23)25(20-5-1-18(15-31)2-6-20)34-14-13-24(17-34)33-26(35)22-7-3-19(16-32)4-8-22/h1-12,24-25H,13-14,17H2,(H,33,35)/t24-,25+/m1/s1
InChIKeyUYQOILLHPOVBHR-RPBOFIJWSA-N
XLogP5.04
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 67437231
4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 69374787
4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide
CID 11597875
[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate
CID 69371459
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide
CID 69372047
N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 11540532
6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 67436469
4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide
CID 69373766
6-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 73034137
6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 11627084
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
CID 69374180
6-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 69371725

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 16734720) is 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide is N#Cc1ccc(C(=O)N[C@@H]2CCN([C@@H](c3ccc(C#N)cc3)c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is UYQOILLHPOVBHR-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H21F3N4O/c28-27(29,30)23-11-9-21(10-12-23)25(20-5-1-18(15-31)2-6-20)34-14-13-24(17-34)33-26(35)22-7-3-19(16-32)4-8-22/h1-12,24-25H,13-14,17H2,(H,33,35)/t24-,25+/m1/s1.
What are the key properties of 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 474.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 16734720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).