3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid

C30H35F6NO3 — CID 73052951

IUPAC3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESO=C(O)CCC12CCC(NCc3ccc4c(C(F)(F)F)c(OC5CCC(C(F)(F)F)CC5)ccc4c3)(CC1)CC2
InChIInChI=1S/C30H35F6NO3/c31-29(32,33)21-3-5-22(6-4-21)40-24-8-2-20-17-19(1-7-23(20)26(24)30(34,35)36)18-37-28-14-11-27(12-15-28,13-16-28)10-9-25(38)39/h1-2,7-8,17,21-22,37H,3-6,9-16,18H2,(H,38,39)
InChIKeyLAHXBLNTCRNOFW-UHFFFAOYSA-N
MW571.60 g/mol
LogP8.41
Rot. Bonds8

About 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid

3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid (PubChem CID 73052951) has the molecular formula C30H35F6NO3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid
PubChem CID73052951
Molecular FormulaC30H35F6NO3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESO=C(O)CCC12CCC(NCc3ccc4c(C(F)(F)F)c(OC5CCC(C(F)(F)F)CC5)ccc4c3)(CC1)CC2
InChIInChI=1S/C30H35F6NO3/c31-29(32,33)21-3-5-22(6-4-21)40-24-8-2-20-17-19(1-7-23(20)26(24)30(34,35)36)18-37-28-14-11-27(12-15-28,13-16-28)10-9-25(38)39/h1-2,7-8,17,21-22,37H,3-6,9-16,18H2,(H,38,39)
InChIKeyLAHXBLNTCRNOFW-UHFFFAOYSA-N
XLogP8.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid with MolForge

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Related Compounds

8-((S)-1-(8-(trifluoromethyl)-7-((1s,4R)-4-(trifluoromethyl)cyclohexyloxy)naphthalen-2-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027494
3-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methylamino]cyclobutane-1-carboxylic acid
CID 77846502
4-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methylamino]cyclohexane-1-carboxylic acid
CID 77846503
3-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methylamino]cyclopentane-1-carboxylic acid
CID 77846505
3-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methylamino]propanoic acid
CID 77847762
1-[[5-(Trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
CID 73051498
2-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methylamino]acetic acid
CID 76955634
1-[(4-Methyl-2-spiro[5.5]undecan-3-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846753
4-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methylamino]butanoic acid
CID 77847763
9-((6-((cis-4-Methylcyclohexyl)oxy)-5-(trifluoromethyl)naphthalen-2-yl)methyl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90026794
9-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90027134
8-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027357

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid (CID 73052951) is 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid is O=C(O)CCC12CCC(NCc3ccc4c(C(F)(F)F)c(OC5CCC(C(F)(F)F)CC5)ccc4c3)(CC1)CC2.
What is the InChIKey of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The InChIKey is LAHXBLNTCRNOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6NO3/c31-29(32,33)21-3-5-22(6-4-21)40-24-8-2-20-17-19(1-7-23(20)26(24)30(34,35)36)18-37-28-14-11-27(12-15-28,13-16-28)10-9-25(38)39/h1-2,7-8,17,21-22,37H,3-6,9-16,18H2,(H,38,39).
What are the key properties of 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid?
3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid has a molecular weight of 571.60 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]-1-bicyclo[2.2.2]octanyl]propanoic acid is sourced from PubChem (CID 73052951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).