(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

C24H29FN2O2 — CID 97479169

IUPAC(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1[C@@H]1CN(C(=O)CC(C)C)C[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O2/c1-16(2)12-23(28)27-14-21(20-7-5-4-6-17(20)3)22(15-27)24(29)26-13-18-8-10-19(25)11-9-18/h4-11,16,21-22H,12-15H2,1-3H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyJWISBLUXSRYOEZ-FCHUYYIVSA-N
MW396.51 g/mol
LogP4.04
Rot. Bonds6

About (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 97479169) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID97479169
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1[C@@H]1CN(C(=O)CC(C)C)C[C@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O2/c1-16(2)12-23(28)27-14-21(20-7-5-4-6-17(20)3)22(15-27)24(29)26-13-18-8-10-19(25)11-9-18/h4-11,16,21-22H,12-15H2,1-3H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyJWISBLUXSRYOEZ-FCHUYYIVSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 71956003
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174
(3R,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93151892
N-benzyl-1-(2-fluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 42681083
N-benzyl-1-(cyclopropanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 42828575
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
(3S,4S)-N-benzyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97478935
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152592
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (CID 97479169) is (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is Cc1ccccc1[C@@H]1CN(C(=O)CC(C)C)C[C@H]1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is JWISBLUXSRYOEZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-16(2)12-23(28)27-14-21(20-7-5-4-6-17(20)3)22(15-27)24(29)26-13-18-8-10-19(25)11-9-18/h4-11,16,21-22H,12-15H2,1-3H3,(H,26,29)/t21-,22+/m0/s1.
What are the key properties of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97479169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).