2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid

C25H28F6N2O3 — CID 73051828

IUPAC2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3n2)C1
InChIInChI=1S/C25H28F6N2O3/c26-24(27,28)16-3-6-18(7-4-16)36-21-10-9-20-19(23(21)25(29,30)31)8-5-17(32-20)14-33-11-1-2-15(13-33)12-22(34)35/h5,8-10,15-16,18H,1-4,6-7,11-14H2,(H,34,35)/t15-,16?,18?/m1/s1
InChIKeyWLFRZTRCRYIDQS-KLHKWILBSA-N
MW518.50 g/mol
LogP6.44
Rot. Bonds6

About 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid (PubChem CID 73051828) has the molecular formula C25H28F6N2O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid
PubChem CID73051828
Molecular FormulaC25H28F6N2O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3n2)C1
InChIInChI=1S/C25H28F6N2O3/c26-24(27,28)16-3-6-18(7-4-16)36-21-10-9-20-19(23(21)25(29,30)31)8-5-17(32-20)14-33-11-1-2-15(13-33)12-22(34)35/h5,8-10,15-16,18H,1-4,6-7,11-14H2,(H,34,35)/t15-,16?,18?/m1/s1
InChIKeyWLFRZTRCRYIDQS-KLHKWILBSA-N
XLogP6.44
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 90028254
2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049
2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 73051352
2-[(3R)-1-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidin-3-yl]acetic acid
CID 90027830
8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 73051838
2-[1-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
CID 123688604
azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone
CID 154046630
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]ethanone
CID 118243912
ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate
CID 90065329
methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate
CID 90051318
(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-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid (CID 73051828) is 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(Cc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3n2)C1.
What is the InChIKey of 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid?
The InChIKey is WLFRZTRCRYIDQS-KLHKWILBSA-N. The full InChI is InChI=1S/C25H28F6N2O3/c26-24(27,28)16-3-6-18(7-4-16)36-21-10-9-20-19(23(21)25(29,30)31)8-5-17(32-20)14-33-11-1-2-15(13-33)12-22(34)35/h5,8-10,15-16,18H,1-4,6-7,11-14H2,(H,34,35)/t15-,16?,18?/m1/s1.
What are the key properties of 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid has a molecular weight of 518.50 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 73051828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).