1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide

C29H27ClN4O3 — CID 167074985

IUPAC1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1NC(=O)C1CC(C#N)N(C(=O)CN(C)C(=O)c2cc(-c3ccccc3)ccc2Cl)C1
InChIInChI=1S/C29H27ClN4O3/c1-19-8-6-7-11-26(19)32-28(36)22-14-23(16-31)34(17-22)27(35)18-33(2)29(37)24-15-21(12-13-25(24)30)20-9-4-3-5-10-20/h3-13,15,22-23H,14,17-18H2,1-2H3,(H,32,36)
InChIKeyBHOXWFMNQFOWCR-UHFFFAOYSA-N
MW515.01 g/mol
LogP4.77
Rot. Bonds6

About 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide

1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 167074985) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID167074985
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1NC(=O)C1CC(C#N)N(C(=O)CN(C)C(=O)c2cc(-c3ccccc3)ccc2Cl)C1
InChIInChI=1S/C29H27ClN4O3/c1-19-8-6-7-11-26(19)32-28(36)22-14-23(16-31)34(17-22)27(35)18-33(2)29(37)24-15-21(12-13-25(24)30)20-9-4-3-5-10-20/h3-13,15,22-23H,14,17-18H2,1-2H3,(H,32,36)
InChIKeyBHOXWFMNQFOWCR-UHFFFAOYSA-N
XLogP4.77
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
CID 163372693
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide
CID 167075509
N-[1-[2-cyano-4-[(2-methylphenyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-3-phenyl-1H-indole-2-carboxamide
CID 167075905
5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075309
5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075757
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide (CID 167074985) is 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide is Cc1ccccc1NC(=O)C1CC(C#N)N(C(=O)CN(C)C(=O)c2cc(-c3ccccc3)ccc2Cl)C1.
What is the InChIKey of 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is BHOXWFMNQFOWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-19-8-6-7-11-26(19)32-28(36)22-14-23(16-31)34(17-22)27(35)18-33(2)29(37)24-15-21(12-13-25(24)30)20-9-4-3-5-10-20/h3-13,15,22-23H,14,17-18H2,1-2H3,(H,32,36).
What are the key properties of 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide?
1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 167074985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).