(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

C23H26ClFN2O2 — CID 93151535

IUPAC(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2Cl)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H26ClFN2O2/c1-15(2)11-12-26-22(28)20-14-27(23(29)18-5-3-4-6-21(18)24)13-19(20)16-7-9-17(25)10-8-16/h3-10,15,19-20H,11-14H2,1-2H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyXOPBZQKYKTVZBD-VQTJNVASSA-N
MW416.92 g/mol
LogP4.50
Rot. Bonds6

About (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 93151535) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
PubChem CID93151535
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2Cl)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H26ClFN2O2/c1-15(2)11-12-26-22(28)20-14-27(23(29)18-5-3-4-6-21(18)24)13-19(20)16-7-9-17(25)10-8-16/h3-10,15,19-20H,11-14H2,1-2H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyXOPBZQKYKTVZBD-VQTJNVASSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680244
1-(2-fluorobenzoyl)-4-(3-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681313
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 97479139
(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide
CID 97479156
1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829632
(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151511
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152605
1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 42826351
(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152288
(3R,4S)-1-(2-chlorobenzoyl)-4-(2-methylphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93152032

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 93151535) is (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2Cl)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is XOPBZQKYKTVZBD-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c1-15(2)11-12-26-22(28)20-14-27(23(29)18-5-3-4-6-21(18)24)13-19(20)16-7-9-17(25)10-8-16/h3-10,15,19-20H,11-14H2,1-2H3,(H,26,28)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 416.92 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).