(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride

C26H27ClFN3O2 — CID 171667068

IUPAC(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccccn1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2.ClH/c27-21-11-9-20(10-12-21)25(31)23-17-30(16-19-6-2-1-3-7-19)18-24(23)26(32)29-15-13-22-8-4-5-14-28-22;/h1-12,14,23-24H,13,15-18H2,(H,29,32);1H/t23-,24-;/m1./s1
InChIKeyLPMHAJOBGFVVJN-BNUOYOMZSA-N
MW467.97 g/mol
LogP3.93
Rot. Bonds8

About (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 171667068) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID171667068
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccccn1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2.ClH/c27-21-11-9-20(10-12-21)25(31)23-17-30(16-19-6-2-1-3-7-19)18-24(23)26(32)29-15-13-22-8-4-5-14-28-22;/h1-12,14,23-24H,13,15-18H2,(H,29,32);1H/t23-,24-;/m1./s1
InChIKeyLPMHAJOBGFVVJN-BNUOYOMZSA-N
XLogP3.93
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride 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

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 46956875
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide
CID 46956887
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46956891
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46968030
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429082
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429081
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 171667626
(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 145434363
(4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118950
(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56875384
4-fluoro-N-[1-oxo-3-phenyl-1-(2-pyridin-2-ylethylamino)propan-2-yl]benzamide
CID 42695951

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 171667068) is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NCCc1ccccn1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is LPMHAJOBGFVVJN-BNUOYOMZSA-N. The full InChI is InChI=1S/C26H26FN3O2.ClH/c27-21-11-9-20(10-12-21)25(31)23-17-30(16-19-6-2-1-3-7-19)18-24(23)26(32)29-15-13-22-8-4-5-14-28-22;/h1-12,14,23-24H,13,15-18H2,(H,29,32);1H/t23-,24-;/m1./s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride?
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 467.97 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 171667068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).