N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H22FN3O3S — CID 75298525

IUPACN-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C25H22FN3O3S/c26-22-10-12-23(13-11-22)33(31,32)29-14-2-5-24(29)25(30)28-17-19-3-1-4-21(15-19)20-8-6-18(16-27)7-9-20/h1,3-4,6-13,15,24H,2,5,14,17H2,(H,28,30)
InChIKeyMETLPQKYEWARGA-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.83
Rot. Bonds6

About N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 75298525) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID75298525
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C25H22FN3O3S/c26-22-10-12-23(13-11-22)33(31,32)29-14-2-5-24(29)25(30)28-17-19-3-1-4-21(15-19)20-8-6-18(16-27)7-9-20/h1,3-4,6-13,15,24H,2,5,14,17H2,(H,28,30)
InChIKeyMETLPQKYEWARGA-UHFFFAOYSA-N
XLogP3.83
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 77193872
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 122695963
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 50762391
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
1-(4-fluorophenyl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-2-carboxamide
CID 46286356
N-[(3-ethoxy-5-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941519

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 75298525) is N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#Cc1ccc(-c2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is METLPQKYEWARGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c26-22-10-12-23(13-11-22)33(31,32)29-14-2-5-24(29)25(30)28-17-19-3-1-4-21(15-19)20-8-6-18(16-27)7-9-20/h1,3-4,6-13,15,24H,2,5,14,17H2,(H,28,30).
What are the key properties of N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 75298525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).