(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

C25H29FN2O3 — CID 93150921

IUPAC(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)C3CCCC3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C25H29FN2O3/c1-31-21-8-4-7-19(13-21)22-15-28(25(30)18-5-2-3-6-18)16-23(22)24(29)27-14-17-9-11-20(26)12-10-17/h4,7-13,18,22-23H,2-3,5-6,14-16H2,1H3,(H,27,29)/t22-,23+/m0/s1
InChIKeyWOXUAGJXUJBVSL-XZOQPEGZSA-N
MW424.52 g/mol
LogP3.88
Rot. Bonds6

About (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93150921) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93150921
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)C3CCCC3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C25H29FN2O3/c1-31-21-8-4-7-19(13-21)22-15-28(25(30)18-5-2-3-6-18)16-23(22)24(29)27-14-17-9-11-20(26)12-10-17/h4,7-13,18,22-23H,2-3,5-6,14-16H2,1H3,(H,27,29)/t22-,23+/m0/s1
InChIKeyWOXUAGJXUJBVSL-XZOQPEGZSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680876
1-(cyclopentanecarbonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826744
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934
(3S,4S)-1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 93148511
N-benzyl-1-(2-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826711
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680359
(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150878
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680244
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (CID 93150921) is (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is COc1cccc([C@@H]2CN(C(=O)C3CCCC3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is WOXUAGJXUJBVSL-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-31-21-8-4-7-19(13-21)22-15-28(25(30)18-5-2-3-6-18)16-23(22)24(29)27-14-17-9-11-20(26)12-10-17/h4,7-13,18,22-23H,2-3,5-6,14-16H2,1H3,(H,27,29)/t22-,23+/m0/s1.
What are the key properties of (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).