2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid

C29H35FN2O3S — CID 70175881

IUPAC2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4cccc(C)c4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H35FN2O3S/c1-20-4-3-5-24(16-20)36-15-14-32-13-11-21(22(19-32)17-29(33)34)6-8-27(30)25-10-12-31-28-9-7-23(35-2)18-26(25)28/h3-5,7,9-10,12,16,18,21-22,27H,6,8,11,13-15,17,19H2,1-2H3,(H,33,34)/t21-,22+,27+/m1/s1
InChIKeyQKGWUCKMLYUOSZ-VHSZZVNMSA-N
MW510.68 g/mol
LogP6.55
Rot. Bonds11

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70175881) has the molecular formula C29H35FN2O3S and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
PubChem CID70175881
Molecular FormulaC29H35FN2O3S
Molecular Weight510.68 g/mol
Exact Mass510.24
IUPAC Name2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4cccc(C)c4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H35FN2O3S/c1-20-4-3-5-24(16-20)36-15-14-32-13-11-21(22(19-32)17-29(33)34)6-8-27(30)25-10-12-31-28-9-7-23(35-2)18-26(25)28/h3-5,7,9-10,12,16,18,21-22,27H,6,8,11,13-15,17,19H2,1-2H3,(H,33,34)/t21-,22+,27+/m1/s1
InChIKeyQKGWUCKMLYUOSZ-VHSZZVNMSA-N
XLogP6.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70174350
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70175229
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 21346867
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172741
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-3-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175004
2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21346606
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 21347019
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid
CID 21347096
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172459
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172486
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol
CID 21346374
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70174946

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 70175881) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4cccc(C)c4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The InChIKey is QKGWUCKMLYUOSZ-VHSZZVNMSA-N. The full InChI is InChI=1S/C29H35FN2O3S/c1-20-4-3-5-24(16-20)36-15-14-32-13-11-21(22(19-32)17-29(33)34)6-8-27(30)25-10-12-31-28-9-7-23(35-2)18-26(25)28/h3-5,7,9-10,12,16,18,21-22,27H,6,8,11,13-15,17,19H2,1-2H3,(H,33,34)/t21-,22+,27+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 510.68 g/mol, XLogP of 6.55, 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-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).