[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone

C30H33BrF3N5O2 — CID 91574654

IUPAC[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
SMILESCCONC(=C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1)c1ccc(Br)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/h4-9,14,19,37H,3,10-13,15-18H2,1-2H3
InChIKeyFQXMFZKUDCQIIO-UHFFFAOYSA-N
MW632.53 g/mol
LogP6.45
Rot. Bonds6

About [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone

[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (PubChem CID 91574654) has the molecular formula C30H33BrF3N5O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
PubChem CID91574654
Molecular FormulaC30H33BrF3N5O2
Molecular Weight632.53 g/mol
Exact Mass631.18
IUPAC Name[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
SMILESCCONC(=C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1)c1ccc(Br)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/h4-9,14,19,37H,3,10-13,15-18H2,1-2H3
InChIKeyFQXMFZKUDCQIIO-UHFFFAOYSA-N
XLogP6.45
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone with MolForge

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Related Compounds

(7-Methyl-4-((3-(trifluoromethyl)phenyl)amino)-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660486
N-(3,5-Difluorophenyl)-7-methyl-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-amine
CID 53132250
N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 4199798
N-methoxy-N-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 4246738
6-Benzyl-3-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 118238408
6-bromo-N-cyclohexyl-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,8-naphthyridine-4-carboxamide
CID 11353805
(2-methyl-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 24732756
(4-((4-Bromo-2-fluorophenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(pyrrolidin-1-yl)methanone
CID 49660362
3-(azepane-1-carbonyl)-N-(3-bromophenyl)-7-methyl-1,8-naphthyridin-4-amine
CID 49660470
(4-((3-Fluorophenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(morpholino)methanone
CID 49660484
N-(4-fluorophenyl)-7-methyl-3-(2-methylpiperidine-1-carbonyl)-1,8-naphthyridin-4-amine
CID 49660619
(4-((4-Bromo-2-fluorophenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(3-methylpiperidin-1-yl)methanone
CID 49660665

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
The IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone (CID 91574654) is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone.
What is the SMILES notation for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
The canonical SMILES for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone is CCONC(=C1CCN(C2(C)CCN(C(=O)c3cc4cccnc4nc3C(F)(F)F)CC2)CC1)c1ccc(Br)cc1.
What is the InChIKey of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
The InChIKey is FQXMFZKUDCQIIO-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/h4-9,14,19,37H,3,10-13,15-18H2,1-2H3.
What are the key properties of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone?
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]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 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone is sourced from PubChem (CID 91574654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).