(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C24H25ClFN3O3 — CID 51049744

IUPAC(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C24H25ClFN3O3/c25-19-14-17(26)10-11-18(19)23(31)29-13-5-9-21(29)24(32)28-12-4-8-20(28)22(30)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,27,30)/t20-,21-/m1/s1
InChIKeyRZWCMCUAZVQSDS-NHCUHLMSSA-N
MW457.93 g/mol
LogP3.39
Rot. Bonds5

About (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 51049744) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID51049744
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C24H25ClFN3O3/c25-19-14-17(26)10-11-18(19)23(31)29-13-5-9-21(29)24(32)28-12-4-8-20(28)22(30)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,27,30)/t20-,21-/m1/s1
InChIKeyRZWCMCUAZVQSDS-NHCUHLMSSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-benzyl-1-[(2R)-1-(2,4-difluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049721
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
(2S)-1-(2-chloro-4-fluorobenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 35369256
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715
(2R)-1-[(2R)-1-(2-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049738
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049748
1-(3-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46757142
1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 51070682
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 51049744) is (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is RZWCMCUAZVQSDS-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c25-19-14-17(26)10-11-18(19)23(31)29-13-5-9-21(29)24(32)28-12-4-8-20(28)22(30)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,27,30)/t20-,21-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 457.93 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51049744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).