2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide

C32H30ClF3N4O — CID 164787030

About 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide

2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide (PubChem CID 164787030) has the molecular formula C32H30ClF3N4O and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide
• PubChem CID: 164787030
• Molecular Formula: C32H30ClF3N4O
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide
• SMILES: O=C(NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)c1cccc2c1CN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H30ClF3N4O/c33-22-9-14-28-26(15-22)29(16-30(39-28)32(34,35)36)37-23-10-12-24(13-11-23)38-31(41)25-8-4-7-21-18-40(19-27(21)25)17-20-5-2-1-3-6-20/h1-9,14-16,23-24H,10-13,17-19H2,(H,37,39)(H,38,41)
• InChIKey: RRSKUVBPPGRVMA-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide?

The IUPAC name of 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide (CID 164787030) is 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide.

What is the SMILES notation for 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide?

The canonical SMILES for 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide is O=C(NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)c1cccc2c1CN(Cc1ccccc1)C2.

What is the InChIKey of 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide?

The InChIKey is RRSKUVBPPGRVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N4O/c33-22-9-14-28-26(15-22)29(16-30(39-28)32(34,35)36)37-23-10-12-24(13-11-23)38-31(41)25-8-4-7-21-18-40(19-27(21)25)17-20-5-2-1-3-6-20/h1-9,14-16,23-24H,10-13,17-19H2,(H,37,39)(H,38,41).

What are the key properties of 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide?

2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide has a molecular weight of 579.07 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 164787030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).