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

C25H29FN2O3 — CID 46968030

IUPAC(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCOC1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c26-21-10-8-20(9-11-21)24(29)22-15-28(14-18-5-2-1-3-6-18)16-23(22)25(30)27-13-19-7-4-12-31-17-19/h1-3,5-6,8-11,19,22-23H,4,7,12-17H2,(H,27,30)/t19?,22-,23-/m1/s1
InChIKeyRPXAZOUXKVXVAR-QENMJEOYSA-N
MW424.52 g/mol
LogP3.30
Rot. Bonds7

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

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 46968030) 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-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID46968030
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCOC1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c26-21-10-8-20(9-11-21)24(29)22-15-28(14-18-5-2-1-3-6-18)16-23(22)25(30)27-13-19-7-4-12-31-17-19/h1-3,5-6,8-11,19,22-23H,4,7,12-17H2,(H,27,30)/t19?,22-,23-/m1/s1
InChIKeyRPXAZOUXKVXVAR-QENMJEOYSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
CID 110224109
(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-(4-hydroxycyclohexyl)pyrrolidine-3-carboxamide
CID 46968037
(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
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide
CID 46956887
[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 171667626
4-(4-fluorophenyl)-4-oxo-N-(oxolan-3-ylmethyl)butanamide
CID 47187587
(2S)-N-(oxan-3-ylmethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61163649
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(oxan-3-yl)urea
CID 138998311
N-[(4-benzylmorpholin-2-yl)methyl]-4-fluorobenzamide
CID 46522835

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide (CID 46968030) is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCC1CCCOC1)[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-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is RPXAZOUXKVXVAR-QENMJEOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c26-21-10-8-20(9-11-21)24(29)22-15-28(14-18-5-2-1-3-6-18)16-23(22)25(30)27-13-19-7-4-12-31-17-19/h1-3,5-6,8-11,19,22-23H,4,7,12-17H2,(H,27,30)/t19?,22-,23-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.30, 7 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-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46968030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).