(3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

C18H16BrClN2O2 — CID 9004452

IUPAC(3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc(Br)c1Cl
InChIInChI=1S/C18H16BrClN2O2/c1-11-15(8-7-14(19)17(11)20)21-18(24)12-9-16(23)22(10-12)13-5-3-2-4-6-13/h2-8,12H,9-10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyDTEPRVBYRUJCAQ-LBPRGKRZSA-N
MW407.70 g/mol
LogP4.40
Rot. Bonds3

About (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 9004452) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID9004452
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Name(3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc(Br)c1Cl
InChIInChI=1S/C18H16BrClN2O2/c1-11-15(8-7-14(19)17(11)20)21-18(24)12-9-16(23)22(10-12)13-5-3-2-4-6-13/h2-8,12H,9-10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyDTEPRVBYRUJCAQ-LBPRGKRZSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-(4-bromo-2,3-dimethylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260387
N-(4-bromo-2,3-dimethylphenyl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964360
(3R)-N-(4-bromo-2-ethylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9004445
(3S)-N-(2-chlorophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 715111
(3S)-N-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40977091
(3R)-N-(4-bromo-2-fluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1006550
N-(2-methyl-4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080530
(3S)-1-(4-chlorophenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 805632
1-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46585581
(3R)-N-(2-bromophenyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1040479
(3S)-N-(2-bromophenyl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7449865
(3S)-N-(3-chloro-2-methylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005208

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 9004452) is (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is Cc1c(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc(Br)c1Cl.
What is the InChIKey of (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is DTEPRVBYRUJCAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c1-11-15(8-7-14(19)17(11)20)21-18(24)12-9-16(23)22(10-12)13-5-3-2-4-6-13/h2-8,12H,9-10H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 407.70 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 9004452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).