3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C33H30ClF3N4O2 — CID 66799025

About 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66799025) has the molecular formula C33H30ClF3N4O2 and a molecular weight of 607.08 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 66799025
• Molecular Formula: C33H30ClF3N4O2
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.20
• IUPAC Name: 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)C(NC(=O)c1cc(C(F)(F)F)ccc1Cl)CC2)C1CCN(c2ccc3cnccc3c2)CC1
• InChI: InChI=1S/C33H30ClF3N4O2/c1-40(25-11-14-41(15-12-25)26-7-4-23-19-38-13-10-21(23)16-26)32(43)22-3-2-20-5-9-30(27(20)17-22)39-31(42)28-18-24(33(35,36)37)6-8-29(28)34/h2-4,6-8,10,13,16-19,25,30H,5,9,11-12,14-15H2,1H3,(H,39,42)
• InChIKey: BEQRPHPXYCDEAI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 66799025) is 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)c1cc(C(F)(F)F)ccc1Cl)CC2)C1CCN(c2ccc3cnccc3c2)CC1.

What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is BEQRPHPXYCDEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N4O2/c1-40(25-11-14-41(15-12-25)26-7-4-23-19-38-13-10-21(23)16-26)32(43)22-3-2-20-5-9-30(27(20)17-22)39-31(42)28-18-24(33(35,36)37)6-8-29(28)34/h2-4,6-8,10,13,16-19,25,30H,5,9,11-12,14-15H2,1H3,(H,39,42).

What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?

3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 607.08 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66799025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).