4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

C25H17ClF3N3O3 — CID 169490332

IUPAC4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(F)cccc3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H17ClF3N3O3/c1-35-16-9-19(28)21(20(29)10-16)17-12-32(23-14(11-30)3-2-4-18(23)27)25(34)22(17)31-24(33)13-5-7-15(26)8-6-13/h2-10,17,22H,12H2,1H3,(H,31,33)/t17-,22-/m0/s1
InChIKeyNSOXYOFVQOTCSB-JTSKRJEESA-N
MW499.88 g/mol
LogP4.57
Rot. Bonds5

About 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169490332) has the molecular formula C25H17ClF3N3O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169490332
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC Name4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(F)cccc3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H17ClF3N3O3/c1-35-16-9-19(28)21(20(29)10-16)17-12-32(23-14(11-30)3-2-4-18(23)27)25(34)22(17)31-24(33)13-5-7-15(26)8-6-13/h2-10,17,22H,12H2,1H3,(H,31,33)/t17-,22-/m0/s1
InChIKeyNSOXYOFVQOTCSB-JTSKRJEESA-N
XLogP4.57
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169490332) is 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3c(F)cccc3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is NSOXYOFVQOTCSB-JTSKRJEESA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c1-35-16-9-19(28)21(20(29)10-16)17-12-32(23-14(11-30)3-2-4-18(23)27)25(34)22(17)31-24(33)13-5-7-15(26)8-6-13/h2-10,17,22H,12H2,1H3,(H,31,33)/t17-,22-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 499.88 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-1-(2-cyano-6-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169490332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).