N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C38H28ClF5N4O3 — CID 176518616

About N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176518616) has the molecular formula C38H28ClF5N4O3 and a molecular weight of 719.11 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176518616
• Molecular Formula: C38H28ClF5N4O3
• Molecular Weight: 719.11 g/mol
• Exact Mass: 718.18
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: COc1ccc(CN2C(=C=O)c3cc(-c4cnn(C5CC5)c4)c(C)c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3C2c2cc(F)ccc2Cl)cc1
• InChI: InChI=1S/C38H28ClF5N4O3/c1-20-29(23-16-45-48(18-23)27-6-7-27)15-31-33(19-49)47(17-21-3-8-28(51-2)9-4-21)36(30-14-25(40)5-10-32(30)39)34(31)35(20)46-37(50)22-11-24(38(42,43)44)13-26(41)12-22/h3-5,8-16,18,27,36H,6-7,17H2,1-2H3,(H,46,50)
• InChIKey: NBWQEYQEHHJDTQ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.11
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176518616) is N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1ccc(CN2C(=C=O)c3cc(-c4cnn(C5CC5)c4)c(C)c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3C2c2cc(F)ccc2Cl)cc1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is NBWQEYQEHHJDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClF5N4O3/c1-20-29(23-16-45-48(18-23)27-6-7-27)15-31-33(19-49)47(17-21-3-8-28(51-2)9-4-21)36(30-14-25(40)5-10-32(30)39)34(31)35(20)46-37(50)22-11-24(38(42,43)44)13-26(41)12-22/h3-5,8-16,18,27,36H,6-7,17H2,1-2H3,(H,46,50).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 719.11 g/mol, XLogP of 9.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176518616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).