(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

C25H27F2N3O3 — CID 50985877

IUPAC(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1c(F)cccc1F
InChIInChI=1S/C25H27F2N3O3/c1-28(16-17-8-3-2-4-9-17)23(31)20-12-6-14-29(20)24(32)21-13-7-15-30(21)25(33)22-18(26)10-5-11-19(22)27/h2-5,8-11,20-21H,6-7,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyHWKYNQLNHCSQNL-SFTDATJTSA-N
MW455.51 g/mol
LogP3.22
Rot. Bonds5

About (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 50985877) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID50985877
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1c(F)cccc1F
InChIInChI=1S/C25H27F2N3O3/c1-28(16-17-8-3-2-4-9-17)23(31)20-12-6-14-29(20)24(32)21-13-7-15-30(21)25(33)22-18(26)10-5-11-19(22)27/h2-5,8-11,20-21H,6-7,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyHWKYNQLNHCSQNL-SFTDATJTSA-N
XLogP3.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-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

(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 50985913
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
N-benzyl-N-methyl-1-methylsulfanylpyrrolidine-2-carboxamide
CID 141072275
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 143615170
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidine-1,2-dicarboxamide
CID 143615138
1-benzoyl-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 112819653
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(3-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 143615289
1-acetyl-N-(3-aminopropyl)-N-benzylpyrrolidine-2-carboxamide
CID 120649215
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (CID 50985877) is (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1c(F)cccc1F.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HWKYNQLNHCSQNL-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-28(16-17-8-3-2-4-9-17)23(31)20-12-6-14-29(20)24(32)21-13-7-15-30(21)25(33)22-18(26)10-5-11-19(22)27/h2-5,8-11,20-21H,6-7,12-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50985877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).