4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid

C26H29F6NO3 — CID 73051048

IUPAC4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C26H29F6NO3/c27-25(28,29)18-5-9-20(10-6-18)36-22-12-4-17-13-15(1-11-21(17)23(22)26(30,31)32)14-33-19-7-2-16(3-8-19)24(34)35/h1,4,11-13,16,18-20,33H,2-3,5-10,14H2,(H,34,35)
InChIKeyJCEOLLNPUSIAAM-UHFFFAOYSA-N
MW517.51 g/mol
LogP7.09
Rot. Bonds6

About 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 73051048) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID73051048
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Name4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C26H29F6NO3/c27-25(28,29)18-5-9-20(10-6-18)36-22-12-4-17-13-15(1-11-21(17)23(22)26(30,31)32)14-33-19-7-2-16(3-8-19)24(34)35/h1,4,11-13,16,18-20,33H,2-3,5-10,14H2,(H,34,35)
InChIKeyJCEOLLNPUSIAAM-UHFFFAOYSA-N
XLogP7.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 73051048) is 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JCEOLLNPUSIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO3/c27-25(28,29)18-5-9-20(10-6-18)36-22-12-4-17-13-15(1-11-21(17)23(22)26(30,31)32)14-33-19-7-2-16(3-8-19)24(34)35/h1,4,11-13,16,18-20,33H,2-3,5-10,14H2,(H,34,35).
What are the key properties of 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 517.51 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73051048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).