azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone

C25H27F6NO2 — CID 154046630

IUPACazepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone
SMILESO=C(c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)N1CCCCCC1
InChIInChI=1S/C25H27F6NO2/c26-24(27,28)18-7-9-19(10-8-18)34-21-12-6-16-15-17(5-11-20(16)22(21)25(29,30)31)23(33)32-13-3-1-2-4-14-32/h5-6,11-12,15,18-19H,1-4,7-10,13-14H2
InChIKeyRCKMBAUBHXEXQI-UHFFFAOYSA-N
MW487.48 g/mol
LogP7.37
Rot. Bonds3

About azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone

azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone (PubChem CID 154046630) has the molecular formula C25H27F6NO2 and a molecular weight of 487.48 g/mol. Its IUPAC name is azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone
PubChem CID154046630
Molecular FormulaC25H27F6NO2
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Nameazepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone
SMILESO=C(c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)N1CCCCCC1
InChIInChI=1S/C25H27F6NO2/c26-24(27,28)18-7-9-19(10-8-18)34-21-12-6-16-15-17(5-11-20(16)22(21)25(29,30)31)23(33)32-13-3-1-2-4-14-32/h5-6,11-12,15,18-19H,1-4,7-10,13-14H2
InChIKeyRCKMBAUBHXEXQI-UHFFFAOYSA-N
XLogP7.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 73052950
(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 72725208
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922
[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanol
CID 90028445
[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
CID 147090783
4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid
CID 118340417
2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 90028254
3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 118340438
4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
CID 73292730
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone (CID 154046630) is azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone is O=C(c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone?
The InChIKey is RCKMBAUBHXEXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO2/c26-24(27,28)18-7-9-19(10-8-18)34-21-12-6-16-15-17(5-11-20(16)22(21)25(29,30)31)23(33)32-13-3-1-2-4-14-32/h5-6,11-12,15,18-19H,1-4,7-10,13-14H2.
What are the key properties of azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone?
azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone has a molecular weight of 487.48 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone is sourced from PubChem (CID 154046630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).