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

C28H32F2N2O3S — CID 70172741

IUPAC2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4ccc(F)cc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H32F2N2O3S/c1-35-22-5-9-27-25(17-22)24(10-12-31-27)26(30)8-2-19-11-13-32(18-20(19)16-28(33)34)14-15-36-23-6-3-21(29)4-7-23/h3-7,9-10,12,17,19-20,26H,2,8,11,13-16,18H2,1H3,(H,33,34)/t19-,20+,26+/m1/s1
InChIKeyLHGFEXXBKYDEKX-GOHWNWGWSA-N
MW514.64 g/mol
LogP6.38
Rot. Bonds11

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70172741) has the molecular formula C28H32F2N2O3S and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
PubChem CID70172741
Molecular FormulaC28H32F2N2O3S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Name2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4ccc(F)cc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H32F2N2O3S/c1-35-22-5-9-27-25(17-22)24(10-12-31-27)26(30)8-2-19-11-13-32(18-20(19)16-28(33)34)14-15-36-23-6-3-21(29)4-7-23/h3-7,9-10,12,17,19-20,26H,2,8,11,13-16,18H2,1H3,(H,33,34)/t19-,20+,26+/m1/s1
InChIKeyLHGFEXXBKYDEKX-GOHWNWGWSA-N
XLogP6.38
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.38
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
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)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175881
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70177498
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
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
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70174946
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]acetic acid
CID 21346912
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[(5-methyl-1H-pyrazol-4-yl)sulfanyl]ethyl]piperidin-3-yl]acetic acid
CID 70174601
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-(1-methylpyrrol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172459
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)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-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 70172741) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCSc4ccc(F)cc4)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-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
The InChIKey is LHGFEXXBKYDEKX-GOHWNWGWSA-N. The full InChI is InChI=1S/C28H32F2N2O3S/c1-35-22-5-9-27-25(17-22)24(10-12-31-27)26(30)8-2-19-11-13-32(18-20(19)16-28(33)34)14-15-36-23-6-3-21(29)4-7-23/h3-7,9-10,12,17,19-20,26H,2,8,11,13-16,18H2,1H3,(H,33,34)/t19-,20+,26+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 514.64 g/mol, XLogP of 6.38, 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-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).