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

C30H33BrF3N5O2 — CID 87836254

IUPAC[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1
InChIInChI=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/b37-25+
InChIKeyCOHCPTVKXQGFFQ-AUGOTPMTSA-N
MW632.53 g/mol
LogP6.56
Rot. Bonds6

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

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (PubChem CID 87836254) has the molecular formula C30H33BrF3N5O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is [4-[4-[(Z)-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-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
PubChem CID87836254
Molecular FormulaC30H33BrF3N5O2
Molecular Weight632.53 g/mol
Exact Mass631.18
IUPAC Name[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1
InChIInChI=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/b37-25+
InChIKeyCOHCPTVKXQGFFQ-AUGOTPMTSA-N
XLogP6.56
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-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-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (CID 87836254) is [4-[4-[(Z)-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-[(Z)-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-[(Z)-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)C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
The InChIKey is COHCPTVKXQGFFQ-AUGOTPMTSA-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/b37-25+.
What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
[4-[4-[(Z)-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-[(Z)-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 87836254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).