N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide

C29H28F9N3O2 — CID 74225119

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide (PubChem CID 74225119) has the molecular formula C29H28F9N3O2 and a molecular weight of 621.54 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 74225119
• Molecular Formula: C29H28F9N3O2
• Molecular Weight: 621.54 g/mol
• Exact Mass: 621.20
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide
• SMILES: O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(C2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C29H28F9N3O2/c30-27(31,32)21-3-1-2-18(14-21)4-5-25(42)40-10-6-19(7-11-40)20-8-12-41(13-9-20)26(43)39-24-16-22(28(33,34)35)15-23(17-24)29(36,37)38/h1-5,14-17,19-20H,6-13H2,(H,39,43)/b5-4+
• InChIKey: USIUGWKPJLXKQY-SNAWJCMRSA-N
• XLogP: 7.94
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide (CID 74225119) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(C2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide?

The InChIKey is USIUGWKPJLXKQY-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H28F9N3O2/c30-27(31,32)21-3-1-2-18(14-21)4-5-25(42)40-10-6-19(7-11-40)20-8-12-41(13-9-20)26(43)39-24-16-22(28(33,34)35)15-23(17-24)29(36,37)38/h1-5,14-17,19-20H,6-13H2,(H,39,43)/b5-4+.

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide?

N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide has a molecular weight of 621.54 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 74225119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).