(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide

C24H25FN4O2 — CID 46956887

IUPAC(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCn1ccnc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2/c25-20-8-6-19(7-9-20)23(30)21-15-29(14-18-4-2-1-3-5-18)16-22(21)24(31)27-11-13-28-12-10-26-17-28/h1-10,12,17,21-22H,11,13-16H2,(H,27,31)/t21-,22-/m1/s1
InChIKeyNKUAHDWVRCRPQW-FGZHOGPDSA-N
MW420.49 g/mol
LogP2.77
Rot. Bonds8

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

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 46956887) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide
PubChem CID46956887
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCn1ccnc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2/c25-20-8-6-19(7-9-20)23(30)21-15-29(14-18-4-2-1-3-5-18)16-22(21)24(31)27-11-13-28-12-10-26-17-28/h1-10,12,17,21-22H,11,13-16H2,(H,27,31)/t21-,22-/m1/s1
InChIKeyNKUAHDWVRCRPQW-FGZHOGPDSA-N
XLogP2.77
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 171667068
1-(1-benzyl-4-methylpyrrolidin-3-yl)-3-(2-imidazol-1-ylethyl)urea
CID 75478257
6-benzyl-N-(2-imidazol-1-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467180
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46968030
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
(3S)-1-(1-benzylpiperidin-4-yl)-N-(2-imidazol-1-ylethyl)piperidine-3-carboxamide
CID 95550117
[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 171667626
trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 94144410
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 126463164
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55721620

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide (CID 46956887) is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide is O=C(NCCn1ccnc1)[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-imidazol-1-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is NKUAHDWVRCRPQW-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-20-8-6-19(7-9-20)23(30)21-15-29(14-18-4-2-1-3-5-18)16-22(21)24(31)27-11-13-28-12-10-26-17-28/h1-10,12,17,21-22H,11,13-16H2,(H,27,31)/t21-,22-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46956887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).