1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one

C30H36F3N3O — CID 130211433

IUPAC1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one
SMILESC#Cc1ccc(NC2CCN(C(=O)CCCC3CCN(c4ccc(C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H36F3N3O/c1-3-24-9-10-26(21-28(24)30(31,32)33)34-25-15-19-36(20-16-25)29(37)6-4-5-23-13-17-35(18-14-23)27-11-7-22(2)8-12-27/h1,7-12,21,23,25,34H,4-6,13-20H2,2H3
InChIKeyXMGHPUAQZAAGDS-UHFFFAOYSA-N
MW511.63 g/mol
LogP6.48
Rot. Bonds7

About 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one

1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one (PubChem CID 130211433) has the molecular formula C30H36F3N3O and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one
PubChem CID130211433
Molecular FormulaC30H36F3N3O
Molecular Weight511.63 g/mol
Exact Mass511.28
IUPAC Name1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one
SMILESC#Cc1ccc(NC2CCN(C(=O)CCCC3CCN(c4ccc(C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H36F3N3O/c1-3-24-9-10-26(21-28(24)30(31,32)33)34-25-15-19-36(20-16-25)29(37)6-4-5-23-13-17-35(18-14-23)27-11-7-22(2)8-12-27/h1,7-12,21,23,25,34H,4-6,13-20H2,2H3
InChIKeyXMGHPUAQZAAGDS-UHFFFAOYSA-N
XLogP6.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58577185
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one
CID 88872747
methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 161081396
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58577107
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
CID 143820573
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one?
The IUPAC name of 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one (CID 130211433) is 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one is C#Cc1ccc(NC2CCN(C(=O)CCCC3CCN(c4ccc(C)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one?
The InChIKey is XMGHPUAQZAAGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O/c1-3-24-9-10-26(21-28(24)30(31,32)33)34-25-15-19-36(20-16-25)29(37)6-4-5-23-13-17-35(18-14-23)27-11-7-22(2)8-12-27/h1,7-12,21,23,25,34H,4-6,13-20H2,2H3.
What are the key properties of 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one?
1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one has a molecular weight of 511.63 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 130211433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).