ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone

C27H28F3NO2 — CID 176576308

IUPACethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone
SMILESCC.CC(=O)c1ccc(C2CCN(C(=O)c3cccc4c(C(F)(F)F)cccc34)CC2)cc1
InChIInChI=1S/C25H22F3NO2.C2H6/c1-16(30)17-8-10-18(11-9-17)19-12-14-29(15-13-19)24(31)22-6-2-5-21-20(22)4-3-7-23(21)25(26,27)28;1-2/h2-11,19H,12-15H2,1H3;1-2H3
InChIKeySGPNDVYREMPRME-UHFFFAOYSA-N
MW455.52 g/mol
LogP7.11
Rot. Bonds3

About ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone

ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone (PubChem CID 176576308) has the molecular formula C27H28F3NO2 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone
PubChem CID176576308
Molecular FormulaC27H28F3NO2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Nameethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone
SMILESCC.CC(=O)c1ccc(C2CCN(C(=O)c3cccc4c(C(F)(F)F)cccc34)CC2)cc1
InChIInChI=1S/C25H22F3NO2.C2H6/c1-16(30)17-8-10-18(11-9-17)19-12-14-29(15-13-19)24(31)22-6-2-5-21-20(22)4-3-7-23(21)25(26,27)28;1-2/h2-11,19H,12-15H2,1H3;1-2H3
InChIKeySGPNDVYREMPRME-UHFFFAOYSA-N
XLogP7.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate
CID 176576731
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate
CID 176760829
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
1-[4-[4-(2-tert-butylphenyl)piperidine-1-carbonyl]phenyl]ethanone
CID 159352766
N-methyl-N-[2-[4-[1-[2-methyl-3-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzamide
CID 171678314
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone
CID 71211978

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone?
The IUPAC name of ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone (CID 176576308) is ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone.
What is the SMILES notation for ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone?
The canonical SMILES for ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone is CC.CC(=O)c1ccc(C2CCN(C(=O)c3cccc4c(C(F)(F)F)cccc34)CC2)cc1.
What is the InChIKey of ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone?
The InChIKey is SGPNDVYREMPRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO2.C2H6/c1-16(30)17-8-10-18(11-9-17)19-12-14-29(15-13-19)24(31)22-6-2-5-21-20(22)4-3-7-23(21)25(26,27)28;1-2/h2-11,19H,12-15H2,1H3;1-2H3.
What are the key properties of ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone?
ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone has a molecular weight of 455.52 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 176576308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).