4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid

C27H31F6NO3 — CID 73292730

IUPAC4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H](NC1CCC(C(=O)O)CC1)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1
InChIInChI=1S/C27H31F6NO3/c1-15(34-20-9-4-17(5-10-20)25(35)36)18-3-2-16-6-13-23(24(22(16)14-18)27(31,32)33)37-21-11-7-19(8-12-21)26(28,29)30/h2-3,6,13-15,17,19-21,34H,4-5,7-12H2,1H3,(H,35,36)/t15-,17?,19?,20?,21?/m1/s1
InChIKeyBEZBFYBMYBAOEO-NIQKOMBMSA-N
MW531.54 g/mol
LogP7.65
Rot. Bonds6

About 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid

4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 73292730) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID73292730
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H](NC1CCC(C(=O)O)CC1)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1
InChIInChI=1S/C27H31F6NO3/c1-15(34-20-9-4-17(5-10-20)25(35)36)18-3-2-16-6-13-23(24(22(16)14-18)27(31,32)33)37-21-11-7-19(8-12-21)26(28,29)30/h2-3,6,13-15,17,19-21,34H,4-5,7-12H2,1H3,(H,35,36)/t15-,17?,19?,20?,21?/m1/s1
InChIKeyBEZBFYBMYBAOEO-NIQKOMBMSA-N
XLogP7.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid (CID 73292730) is 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid is C[C@@H](NC1CCC(C(=O)O)CC1)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1.
What is the InChIKey of 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BEZBFYBMYBAOEO-NIQKOMBMSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-15(34-20-9-4-17(5-10-20)25(35)36)18-3-2-16-6-13-23(24(22(16)14-18)27(31,32)33)37-21-11-7-19(8-12-21)26(28,29)30/h2-3,6,13-15,17,19-21,34H,4-5,7-12H2,1H3,(H,35,36)/t15-,17?,19?,20?,21?/m1/s1.
What are the key properties of 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid?
4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73292730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).