(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide

C13H13ClF2N2O2 — CID 176648273

IUPAC(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCC1C[C@@H](C(=O)N(C)c2ccc(F)c(Cl)c2F)NC1=O
InChIInChI=1S/C13H13ClF2N2O2/c1-6-5-8(17-12(6)19)13(20)18(2)9-4-3-7(15)10(14)11(9)16/h3-4,6,8H,5H2,1-2H3,(H,17,19)/t6?,8-/m0/s1
InChIKeyBKJAQVRVWANCAZ-XDKWHASVSA-N
MW302.71 g/mol
LogP2.11
Rot. Bonds2

About (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 176648273) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID176648273
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCC1C[C@@H](C(=O)N(C)c2ccc(F)c(Cl)c2F)NC1=O
InChIInChI=1S/C13H13ClF2N2O2/c1-6-5-8(17-12(6)19)13(20)18(2)9-4-3-7(15)10(14)11(9)16/h3-4,6,8H,5H2,1-2H3,(H,17,19)/t6?,8-/m0/s1
InChIKeyBKJAQVRVWANCAZ-XDKWHASVSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide
CID 168877129
N-(2-fluorophenyl)-N,4-dimethylpiperidine-2-carboxamide
CID 114423883
3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
CID 171482133
3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline
CID 171482129
(1R)-N-(2,4-difluoro-3-methylphenyl)-N-methyl-3-oxocyclopentane-1-carboxamide
CID 176648271
trans-(1R,2R)-2-(4-chlorophenyl)-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 45026975
5-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidin-2-one
CID 3024933
2-(4-chlorophenyl)-N-methoxy-N-methylcyclopropane-1-carboxamide;ethane
CID 142901928
N-(2-fluorophenyl)-N-methyl-6-methylidene-2-oxopiperidine-3-carboxamide
CID 167598077
N-(2-fluorophenyl)-N-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66468787
methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 139534290
1-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 176826369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide (CID 176648273) is (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide is CC1C[C@@H](C(=O)N(C)c2ccc(F)c(Cl)c2F)NC1=O.
What is the InChIKey of (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BKJAQVRVWANCAZ-XDKWHASVSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c1-6-5-8(17-12(6)19)13(20)18(2)9-4-3-7(15)10(14)11(9)16/h3-4,6,8H,5H2,1-2H3,(H,17,19)/t6?,8-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 302.71 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 176648273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).