[4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C27H31F4N5O2 — CID 130216736

IUPAC[4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCONn1[nH]nc1-c1cc(C(=O)N2CCC(F)(c3ccc(C(F)(F)F)cc3)CC2)c(C)cc1C1CCC1
InChIInChI=1S/C27H31F4N5O2/c1-3-38-34-36-24(32-33-36)23-16-21(17(2)15-22(23)18-5-4-6-18)25(37)35-13-11-26(28,12-14-35)19-7-9-20(10-8-19)27(29,30)31/h7-10,15-16,18,33-34H,3-6,11-14H2,1-2H3
InChIKeyJWTPMRUUTQKQBK-UHFFFAOYSA-N
MW533.57 g/mol
LogP6.07
Rot. Bonds7

About [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 130216736) has the molecular formula C27H31F4N5O2 and a molecular weight of 533.57 g/mol. Its IUPAC name is [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID130216736
Molecular FormulaC27H31F4N5O2
Molecular Weight533.57 g/mol
Exact Mass533.24
IUPAC Name[4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCONn1[nH]nc1-c1cc(C(=O)N2CCC(F)(c3ccc(C(F)(F)F)cc3)CC2)c(C)cc1C1CCC1
InChIInChI=1S/C27H31F4N5O2/c1-3-38-34-36-24(32-33-36)23-16-21(17(2)15-22(23)18-5-4-6-18)25(37)35-13-11-26(28,12-14-35)19-7-9-20(10-8-19)27(29,30)31/h7-10,15-16,18,33-34H,3-6,11-14H2,1-2H3
InChIKeyJWTPMRUUTQKQBK-UHFFFAOYSA-N
XLogP6.07
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
CID 178075942
[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
CID 157289205
1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 167709003
methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
CID 178075954
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11349537
N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 171685284
N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 51309590
(5-methyl-1H-pyrazol-4-yl)-[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261377
(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831554
4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513259

Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 130216736) is [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CCONn1[nH]nc1-c1cc(C(=O)N2CCC(F)(c3ccc(C(F)(F)F)cc3)CC2)c(C)cc1C1CCC1.
What is the InChIKey of [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is JWTPMRUUTQKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N5O2/c1-3-38-34-36-24(32-33-36)23-16-21(17(2)15-22(23)18-5-4-6-18)25(37)35-13-11-26(28,12-14-35)19-7-9-20(10-8-19)27(29,30)31/h7-10,15-16,18,33-34H,3-6,11-14H2,1-2H3.
What are the key properties of [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 533.57 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 130216736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).