[4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone

C30H33BrF3N5O2 — CID 11456392

About [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone

[4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (PubChem CID 11456392) has the molecular formula C30H33BrF3N5O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
• PubChem CID: 11456392
• Molecular Formula: C30H33BrF3N5O2
• Molecular Weight: 632.53 g/mol
• Exact Mass: 631.18
• IUPAC Name: [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
• SMILES: CCO/N=C(\c1ccc(Br)cc1)C1CCCCN1C1(C)CCN(C(=O)c2cc3cccnc3nc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H33BrF3N5O2/c1-3-41-37-25(20-9-11-22(31)12-10-20)24-8-4-5-16-39(24)29(2)13-17-38(18-14-29)28(40)23-19-21-7-6-15-35-27(21)36-26(23)30(32,33)34/h6-7,9-12,15,19,24H,3-5,8,13-14,16-18H2,1-2H3/b37-25+
• InChIKey: JGXNIMRSYWYRIH-AUGOTPMTSA-N
• XLogP: 6.70
• TPSA: 70.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.53
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?

The IUPAC name of [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (CID 11456392) is [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone.

What is the SMILES notation for [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?

The canonical SMILES for [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCCCN1C1(C)CCN(C(=O)c2cc3cccnc3nc2C(F)(F)F)CC1.

What is the InChIKey of [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?

The InChIKey is JGXNIMRSYWYRIH-AUGOTPMTSA-N. The full InChI is InChI=1S/C30H33BrF3N5O2/c1-3-41-37-25(20-9-11-22(31)12-10-20)24-8-4-5-16-39(24)29(2)13-17-38(18-14-29)28(40)23-19-21-7-6-15-35-27(21)36-26(23)30(32,33)34/h6-7,9-12,15,19,24H,3-5,8,13-14,16-18H2,1-2H3/b37-25+.

What are the key properties of [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?

[4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone has a molecular weight of 632.53 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone is sourced from PubChem (CID 11456392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).