(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

C24H29FN2O2 — CID 93152605

IUPAC(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)N2C[C@H](C(=O)NCCC(C)C)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C24H29FN2O2/c1-16(2)11-12-26-23(28)22-15-27(24(29)18-9-7-17(3)8-10-18)14-21(22)19-5-4-6-20(25)13-19/h4-10,13,16,21-22H,11-12,14-15H2,1-3H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyLNLFMQOGOAJJNL-YADHBBJMSA-N
MW396.51 g/mol
LogP4.15
Rot. Bonds6

About (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 93152605) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
PubChem CID93152605
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)N2C[C@H](C(=O)NCCC(C)C)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C24H29FN2O2/c1-16(2)11-12-26-23(28)22-15-27(24(29)18-9-7-17(3)8-10-18)14-21(22)19-5-4-6-20(25)13-19/h4-10,13,16,21-22H,11-12,14-15H2,1-3H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyLNLFMQOGOAJJNL-YADHBBJMSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307
1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
1-(2-fluorobenzoyl)-4-(3-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681313
(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152592
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
(3R,4R)-4-(3-fluorophenyl)-1-(furan-2-carbonyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152582
(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152586
(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152955
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 42829590
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681452
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93152561
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 93152479

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 93152605) is (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is Cc1ccc(C(=O)N2C[C@H](C(=O)NCCC(C)C)[C@@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is LNLFMQOGOAJJNL-YADHBBJMSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-16(2)11-12-26-23(28)22-15-27(24(29)18-9-7-17(3)8-10-18)14-21(22)19-5-4-6-20(25)13-19/h4-10,13,16,21-22H,11-12,14-15H2,1-3H3,(H,26,28)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).