(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide

C25H29FN2O3 — CID 46968037

IUPAC(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c26-19-8-6-18(7-9-19)24(30)22-15-28(14-17-4-2-1-3-5-17)16-23(22)25(31)27-20-10-12-21(29)13-11-20/h1-9,20-23,29H,10-16H2,(H,27,31)/t20?,21?,22-,23-/m1/s1
InChIKeyCPORERBKTMTMLM-BWWMBTDCSA-N
MW424.52 g/mol
LogP3.18
Rot. Bonds6

About (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide (PubChem CID 46968037) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide
PubChem CID46968037
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c26-19-8-6-18(7-9-19)24(30)22-15-28(14-17-4-2-1-3-5-17)16-23(22)25(31)27-20-10-12-21(29)13-11-20/h1-9,20-23,29H,10-16H2,(H,27,31)/t20?,21?,22-,23-/m1/s1
InChIKeyCPORERBKTMTMLM-BWWMBTDCSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 171667626
(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-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
(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-benzyl-N-cyclopropyl-4-propan-2-ylpyrrolidine-3-carboxamide
CID 155963829
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide
CID 46956887
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide (CID 46968037) is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide is O=C(NC1CCC(O)CC1)[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-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide?
The InChIKey is CPORERBKTMTMLM-BWWMBTDCSA-N. The full InChI is InChI=1S/C25H29FN2O3/c26-19-8-6-18(7-9-19)24(30)22-15-28(14-17-4-2-1-3-5-17)16-23(22)25(31)27-20-10-12-21(29)13-11-20/h1-9,20-23,29H,10-16H2,(H,27,31)/t20?,21?,22-,23-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 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-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46968037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).