2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid

C27H33FN2O3S2 — CID 70173834

IUPAC2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4cccs4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H33FN2O3S2/c1-33-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-13-30(18-20(19)16-26(31)32)12-3-15-35-27-4-2-14-34-27/h2,4,6,8-9,11,14,17,19-20,24H,3,5,7,10,12-13,15-16,18H2,1H3,(H,31,32)/t19-,20+,24?/m1/s1
InChIKeySJKHVUDVYKCLOE-HVUWCZLESA-N
MW516.70 g/mol
LogP6.69
Rot. Bonds12

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid (PubChem CID 70173834) has the molecular formula C27H33FN2O3S2 and a molecular weight of 516.70 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
PubChem CID70173834
Molecular FormulaC27H33FN2O3S2
Molecular Weight516.70 g/mol
Exact Mass516.19
IUPAC Name2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4cccs4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H33FN2O3S2/c1-33-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-13-30(18-20(19)16-26(31)32)12-3-15-35-27-4-2-14-34-27/h2,4,6,8-9,11,14,17,19-20,24H,3,5,7,10,12-13,15-16,18H2,1H3,(H,31,32)/t19-,20+,24?/m1/s1
InChIKeySJKHVUDVYKCLOE-HVUWCZLESA-N
XLogP6.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 21346889
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70177791
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-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70172618
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-[(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-[3-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 21346736
2-[(3R,4R)-1-(3-cyclopentylsulfanylpropyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176183
2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174374
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70176421
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid
CID 70176272
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid
CID 70175268

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid (CID 70173834) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4cccs4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
The InChIKey is SJKHVUDVYKCLOE-HVUWCZLESA-N. The full InChI is InChI=1S/C27H33FN2O3S2/c1-33-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-13-30(18-20(19)16-26(31)32)12-3-15-35-27-4-2-14-34-27/h2,4,6,8-9,11,14,17,19-20,24H,3,5,7,10,12-13,15-16,18H2,1H3,(H,31,32)/t19-,20+,24?/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid has a molecular weight of 516.70 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).