7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one

C31H43F6NO2 — CID 143903232

IUPAC7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one
SMILESCN1CCCC(C(=O)CCCCCCC2CCC(CCCC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C31H43F6NO2/c1-38-17-7-10-24(21-38)28(39)11-5-3-2-4-8-22-13-15-23(16-14-22)9-6-12-29(40)25-18-26(30(32,33)34)20-27(19-25)31(35,36)37/h18-20,22-24H,2-17,21H2,1H3
InChIKeyDMILGQKROZSFMU-UHFFFAOYSA-N
MW575.68 g/mol
LogP9.14
Rot. Bonds13

About 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one

7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one (PubChem CID 143903232) has the molecular formula C31H43F6NO2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one.

Molecular Properties

Compound Name7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one
PubChem CID143903232
Molecular FormulaC31H43F6NO2
Molecular Weight575.68 g/mol
Exact Mass575.32
IUPAC Name7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one
SMILESCN1CCCC(C(=O)CCCCCCC2CCC(CCCC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C31H43F6NO2/c1-38-17-7-10-24(21-38)28(39)11-5-3-2-4-8-22-13-15-23(16-14-22)9-6-12-29(40)25-18-26(30(32,33)34)20-27(19-25)31(35,36)37/h18-20,22-24H,2-17,21H2,1H3
InChIKeyDMILGQKROZSFMU-UHFFFAOYSA-N
XLogP9.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
CID 141086013
1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
CID 116829941
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
3-amino-3-methyl-1-(1-methylpiperidin-3-yl)butan-1-one
CID 116915795
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-pyrrolidin-1-ylcyclopentyl)butan-1-one
CID 163775683
[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71884403
1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 86958202

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one?
The IUPAC name of 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one (CID 143903232) is 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one.
What is the SMILES notation for 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one?
The canonical SMILES for 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one is CN1CCCC(C(=O)CCCCCCC2CCC(CCCC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one?
The InChIKey is DMILGQKROZSFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F6NO2/c1-38-17-7-10-24(21-38)28(39)11-5-3-2-4-8-22-13-15-23(16-14-22)9-6-12-29(40)25-18-26(30(32,33)34)20-27(19-25)31(35,36)37/h18-20,22-24H,2-17,21H2,1H3.
What are the key properties of 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one?
7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one has a molecular weight of 575.68 g/mol, XLogP of 9.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]cyclohexyl]-1-(1-methylpiperidin-3-yl)heptan-1-one is sourced from PubChem (CID 143903232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).