4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide

C16H16ClF2N3O2 — CID 167075509

IUPAC4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide
SMILESCC1CC(C#N)N(C(=O)CN(C)C(=O)c2ccc(Cl)c(F)c2F)C1
InChIInChI=1S/C16H16ClF2N3O2/c1-9-5-10(6-20)22(7-9)13(23)8-21(2)16(24)11-3-4-12(17)15(19)14(11)18/h3-4,9-10H,5,7-8H2,1-2H3
InChIKeyNTMPOLUKLMXPMV-UHFFFAOYSA-N
MW355.77 g/mol
LogP2.45
Rot. Bonds3

About 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide

4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide (PubChem CID 167075509) has the molecular formula C16H16ClF2N3O2 and a molecular weight of 355.77 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide
PubChem CID167075509
Molecular FormulaC16H16ClF2N3O2
Molecular Weight355.77 g/mol
Exact Mass355.09
IUPAC Name4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide
SMILESCC1CC(C#N)N(C(=O)CN(C)C(=O)c2ccc(Cl)c(F)c2F)C1
InChIInChI=1S/C16H16ClF2N3O2/c1-9-5-10(6-20)22(7-9)13(23)8-21(2)16(24)11-3-4-12(17)15(19)14(11)18/h3-4,9-10H,5,7-8H2,1-2H3
InChIKeyNTMPOLUKLMXPMV-UHFFFAOYSA-N
XLogP2.45
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-6-fluoro-N-methylnaphthalene-2-carboxamide
CID 167075820
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-6-carboxamide
CID 166487922
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide
CID 167075325
6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide
CID 167076013
1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 167074985
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-cyclopropyl-N-methyl-1,3,4-oxadiazole-2-carboxamide;2-methylpropane;N-phenylformamide
CID 163373203
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
CID 163372693
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane
CID 167446423
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide
CID 166127796
N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
CID 167446461

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide (CID 167075509) is 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide is CC1CC(C#N)N(C(=O)CN(C)C(=O)c2ccc(Cl)c(F)c2F)C1.
What is the InChIKey of 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide?
The InChIKey is NTMPOLUKLMXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O2/c1-9-5-10(6-20)22(7-9)13(23)8-21(2)16(24)11-3-4-12(17)15(19)14(11)18/h3-4,9-10H,5,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide?
4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide has a molecular weight of 355.77 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide is sourced from PubChem (CID 167075509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).