2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid

C27H34F3NO3 — CID 73051352

IUPAC2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESCCC1CCC(Oc2ccc3cc(CN4CCC[C@H](CC(=O)O)C4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3NO3/c1-2-18-5-9-22(10-6-18)34-24-12-8-21-14-20(7-11-23(21)26(24)27(28,29)30)17-31-13-3-4-19(16-31)15-25(32)33/h7-8,11-12,14,18-19,22H,2-6,9-10,13,15-17H2,1H3,(H,32,33)/t18?,19-,22?/m1/s1
InChIKeyWAIRDCBTJCEGOV-GSVIPDFHSA-N
MW477.57 g/mol
LogP6.89
Rot. Bonds7

About 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid (PubChem CID 73051352) has the molecular formula C27H34F3NO3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
PubChem CID73051352
Molecular FormulaC27H34F3NO3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESCCC1CCC(Oc2ccc3cc(CN4CCC[C@H](CC(=O)O)C4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3NO3/c1-2-18-5-9-22(10-6-18)34-24-12-8-21-14-20(7-11-23(21)26(24)27(28,29)30)17-31-13-3-4-19(16-31)15-25(32)33/h7-8,11-12,14,18-19,22H,2-6,9-10,13,15-17H2,1H3,(H,32,33)/t18?,19-,22?/m1/s1
InChIKeyWAIRDCBTJCEGOV-GSVIPDFHSA-N
XLogP6.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049
2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 90028254
2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
CID 123688604
2-[(3R)-1-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidin-3-yl]acetic acid
CID 90027830
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488
2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid
CID 73051828
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922
2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
CID 152906420
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 90025700
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid (CID 73051352) is 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid is CCC1CCC(Oc2ccc3cc(CN4CCC[C@H](CC(=O)O)C4)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
The InChIKey is WAIRDCBTJCEGOV-GSVIPDFHSA-N. The full InChI is InChI=1S/C27H34F3NO3/c1-2-18-5-9-22(10-6-18)34-24-12-8-21-14-20(7-11-23(21)26(24)27(28,29)30)17-31-13-3-4-19(16-31)15-25(32)33/h7-8,11-12,14,18-19,22H,2-6,9-10,13,15-17H2,1H3,(H,32,33)/t18?,19-,22?/m1/s1.
What are the key properties of 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid has a molecular weight of 477.57 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 73051352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).