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

C26H26FN3O2 — CID 46956875

IUPAC(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccncc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c27-22-8-6-21(7-9-22)25(31)23-17-30(16-20-4-2-1-3-5-20)18-24(23)26(32)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,23-24H,12,15-18H2,(H,29,32)/t23-,24-/m1/s1
InChIKeyKGUJXMKDNKDAST-DNQXCXABSA-N
MW431.51 g/mol
LogP3.51
Rot. Bonds8

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

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 46956875) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
PubChem CID46956875
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccncc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c27-22-8-6-21(7-9-22)25(31)23-17-30(16-20-4-2-1-3-5-20)18-24(23)26(32)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,23-24H,12,15-18H2,(H,29,32)/t23-,24-/m1/s1
InChIKeyKGUJXMKDNKDAST-DNQXCXABSA-N
XLogP3.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 171667068
(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
(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
(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
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 171667626
N-[(1R,2S)-2-(2-phenylethylcarbamoyl)cyclopentyl]pyridine-4-carboxamide
CID 91913012
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 145434388
2-benzyl-1-oxo-N-(2-pyridin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91909173

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide (CID 46956875) is (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide is O=C(NCCc1ccncc1)[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-4-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is KGUJXMKDNKDAST-DNQXCXABSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-22-8-6-21(7-9-22)25(31)23-17-30(16-20-4-2-1-3-5-20)18-24(23)26(32)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,23-24H,12,15-18H2,(H,29,32)/t23-,24-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 3.51, 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-4-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46956875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).