N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

C29H30N4O2 — CID 123545889

IUPACN-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCc1ccc(NC(=O)c2cccc(C3CCCN3C(=O)Nc3cccc(C#N)c3)c2)cc1CC
InChIInChI=1S/C29H30N4O2/c1-3-21-13-14-26(18-22(21)4-2)31-28(34)24-10-6-9-23(17-24)27-12-7-15-33(27)29(35)32-25-11-5-8-20(16-25)19-30/h5-6,8-11,13-14,16-18,27H,3-4,7,12,15H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyGCCIJFXRZWOABM-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.30
Rot. Bonds6

About N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 123545889) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID123545889
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC NameN-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCc1ccc(NC(=O)c2cccc(C3CCCN3C(=O)Nc3cccc(C#N)c3)c2)cc1CC
InChIInChI=1S/C29H30N4O2/c1-3-21-13-14-26(18-22(21)4-2)31-28(34)24-10-6-9-23(17-24)27-12-7-15-33(27)29(35)32-25-11-5-8-20(16-25)19-30/h5-6,8-11,13-14,16-18,27H,3-4,7,12,15H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyGCCIJFXRZWOABM-UHFFFAOYSA-N
XLogP6.30
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66654833
3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid
CID 66653144
N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123451481
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56597901
(2R)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 88591178
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
N-(3-ethylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987252
N-(3-cyanophenyl)-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 109090269
3-cyano-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzamide
CID 69182070
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 51856550

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 123545889) is N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is CCc1ccc(NC(=O)c2cccc(C3CCCN3C(=O)Nc3cccc(C#N)c3)c2)cc1CC.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is GCCIJFXRZWOABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-3-21-13-14-26(18-22(21)4-2)31-28(34)24-10-6-9-23(17-24)27-12-7-15-33(27)29(35)32-25-11-5-8-20(16-25)19-30/h5-6,8-11,13-14,16-18,27H,3-4,7,12,15H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123545889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).