About [4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (PubChem CID 86596277) has the molecular formula C30H33BrF3N5O2
and a molecular weight of 632.53 g/mol. Its IUPAC name is [4-[4-[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-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone |
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| PubChem CID | 86596277 |
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| Molecular Formula | C30H33BrF3N5O2 |
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| Molecular Weight | 632.53 g/mol |
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| Exact Mass | 631.18 |
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| IUPAC Name | [4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone |
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| SMILES | CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1 |
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| InChI | InChI=1S/C30H33BrF3N5O2/c1-3-41-37-25(20-6-8-23(31)9-7-20)21-10-15-39(16-11-21)29(2)12-17-38(18-13-29)28(40)24-19-22-5-4-14-35-27(22)36-26(24)30(32,33)34/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3 |
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| InChIKey | COHCPTVKXQGFFQ-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 70.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.53 |
| LogP ≤ 5 | 6.56 |
| 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'} |
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Analyze [4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[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-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (CID 86596277) is [4-[4-[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-[4-[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-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone is CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
The InChIKey is COHCPTVKXQGFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrF3N5O2/c1-3-41-37-25(20-6-8-23(31)9-7-20)21-10-15-39(16-11-21)29(2)12-17-38(18-13-29)28(40)24-19-22-5-4-14-35-27(22)36-26(24)30(32,33)34/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3.
What are the key properties of [4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
[4-[4-[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 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[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 86596277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).