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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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).