(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C27H27FN2O3 — CID 46956891

IUPAC(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(CO)cc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O3/c28-23-12-10-22(11-13-23)26(32)24-16-30(15-20-4-2-1-3-5-20)17-25(24)27(33)29-14-19-6-8-21(18-31)9-7-19/h1-13,24-25,31H,14-18H2,(H,29,33)/t24-,25-/m1/s1
InChIKeyGXJXDWCSGGZBSR-JWQCQUIFSA-N
MW446.52 g/mol
LogP3.57
Rot. Bonds8

About (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 46956891) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID46956891
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(CO)cc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O3/c28-23-12-10-22(11-13-23)26(32)24-16-30(15-20-4-2-1-3-5-20)17-25(24)27(33)29-14-19-6-8-21(18-31)9-7-19/h1-13,24-25,31H,14-18H2,(H,29,33)/t24-,25-/m1/s1
InChIKeyGXJXDWCSGGZBSR-JWQCQUIFSA-N
XLogP3.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46968030
(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-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
[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 46956891) is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(CO)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-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is GXJXDWCSGGZBSR-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H27FN2O3/c28-23-12-10-22(11-13-23)26(32)24-16-30(15-20-4-2-1-3-5-20)17-25(24)27(33)29-14-19-6-8-21(18-31)9-7-19/h1-13,24-25,31H,14-18H2,(H,29,33)/t24-,25-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 3.57, 8 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-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46956891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).