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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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).