2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid

C29H33F3N2O3S — CID 70174497

IUPAC2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ccccc4C(F)(F)F)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H33F3N2O3S/c1-37-23-9-10-26-24(18-23)21(11-13-33-26)6-4-5-20-12-14-34(19-22(20)17-28(35)36)15-16-38-27-8-3-2-7-25(27)29(30,31)32/h2-3,7-11,13,18,20,22H,4-6,12,14-17,19H2,1H3,(H,35,36)/t20-,22+/m1/s1
InChIKeyRWNBYOIFUPCJQO-IRLDBZIGSA-N
MW546.66 g/mol
LogP6.79
Rot. Bonds11

About 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70174497) has the molecular formula C29H33F3N2O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
PubChem CID70174497
Molecular FormulaC29H33F3N2O3S
Molecular Weight546.66 g/mol
Exact Mass546.22
IUPAC Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ccccc4C(F)(F)F)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H33F3N2O3S/c1-37-23-9-10-26-24(18-23)21(11-13-33-26)6-4-5-20-12-14-34(19-22(20)17-28(35)36)15-16-38-27-8-3-2-7-25(27)29(30,31)32/h2-3,7-11,13,18,20,22H,4-6,12,14-17,19H2,1H3,(H,35,36)/t20-,22+/m1/s1
InChIKeyRWNBYOIFUPCJQO-IRLDBZIGSA-N
XLogP6.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid
CID 22454401
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70173427
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70174150
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70173937
2-[(3R,4R)-1-[2-(3-chlorophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176154
2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174117
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
CID 70175075
2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176260
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
CID 70172735
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70174974
3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175773

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid (CID 70174497) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ccccc4C(F)(F)F)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?
The InChIKey is RWNBYOIFUPCJQO-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H33F3N2O3S/c1-37-23-9-10-26-24(18-23)21(11-13-33-26)6-4-5-20-12-14-34(19-22(20)17-28(35)36)15-16-38-27-8-3-2-7-25(27)29(30,31)32/h2-3,7-11,13,18,20,22H,4-6,12,14-17,19H2,1H3,(H,35,36)/t20-,22+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 546.66 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).