N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H18ClF5N4O2 — CID 176618960

About N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618960) has the molecular formula C28H18ClF5N4O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176618960
• Molecular Formula: C28H18ClF5N4O2
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.10
• IUPAC Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2cnn(C3CC3)c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H18ClF5N4O2/c29-22-4-1-17(30)10-20(22)25-24-21(27(40)37-25)7-13(15-11-35-38(12-15)19-2-3-19)8-23(24)36-26(39)14-5-16(28(32,33)34)9-18(31)6-14/h1,4-12,19,25H,2-3H2,(H,36,39)(H,37,40)/t25-/m0/s1
• InChIKey: HHCCUVOKGKPTKA-VWLOTQADSA-N
• XLogP: 6.92
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618960) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cnn(C3CC3)c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is HHCCUVOKGKPTKA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H18ClF5N4O2/c29-22-4-1-17(30)10-20(22)25-24-21(27(40)37-25)7-13(15-11-35-38(12-15)19-2-3-19)8-23(24)36-26(39)14-5-16(28(32,33)34)9-18(31)6-14/h1,4-12,19,25H,2-3H2,(H,36,39)(H,37,40)/t25-/m0/s1.

What are the key properties of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 572.92 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).