N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide

C32H35F3N4O3S — CID 174679782

About N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide

N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 174679782) has the molecular formula C32H35F3N4O3S and a molecular weight of 612.72 g/mol. Its IUPAC name is N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 174679782
• Molecular Formula: C32H35F3N4O3S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.24
• IUPAC Name: N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: C=CC(c1ccccc1C(F)(F)F)S(=O)(=O)NC1CCc2ccc(C(=O)NCCC3CCN(c4ccncc4)CC3)cc21
• InChI: InChI=1S/C32H35F3N4O3S/c1-2-30(26-5-3-4-6-28(26)32(33,34)35)43(41,42)38-29-10-9-23-7-8-24(21-27(23)29)31(40)37-18-11-22-14-19-39(20-15-22)25-12-16-36-17-13-25/h2-8,12-13,16-17,21-22,29-30,38H,1,9-11,14-15,18-20H2,(H,37,40)
• InChIKey: HXKIUUKHENDHMP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide (CID 174679782) is N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide is C=CC(c1ccccc1C(F)(F)F)S(=O)(=O)NC1CCc2ccc(C(=O)NCCC3CCN(c4ccncc4)CC3)cc21.

What is the InChIKey of N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is HXKIUUKHENDHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3S/c1-2-30(26-5-3-4-6-28(26)32(33,34)35)43(41,42)38-29-10-9-23-7-8-24(21-27(23)29)31(40)37-18-11-22-14-19-39(20-15-22)25-12-16-36-17-13-25/h2-8,12-13,16-17,21-22,29-30,38H,1,9-11,14-15,18-20H2,(H,37,40).

What are the key properties of N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?

N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 612.72 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-3-[1-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 174679782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).