2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H32F3N3O4S — CID 3299420

About 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3299420) has the molecular formula C30H32F3N3O4S and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 3299420
• Molecular Formula: C30H32F3N3O4S
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1
• InChI: InChI=1S/C30H32F3N3O4S/c1-2-40-24-11-13-25(14-12-24)41(38,39)36-20-22-9-5-4-8-21(22)18-28(36)29(37)34-26-19-23(30(31,32)33)10-15-27(26)35-16-6-3-7-17-35/h4-5,8-15,19,28H,2-3,6-7,16-18,20H2,1H3,(H,34,37)
• InChIKey: ZFGGIBXCBOLTIJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3299420) is 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1.

What is the InChIKey of 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ZFGGIBXCBOLTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O4S/c1-2-40-24-11-13-25(14-12-24)41(38,39)36-20-22-9-5-4-8-21(22)18-28(36)29(37)34-26-19-23(30(31,32)33)10-15-27(26)35-16-6-3-7-17-35/h4-5,8-15,19,28H,2-3,6-7,16-18,20H2,1H3,(H,34,37).

What are the key properties of 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3299420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).