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

C27H39FN2O3S — CID 70174374

IUPAC2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSC(C)(C)C)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H39FN2O3S/c1-27(2,3)34-15-5-13-30-14-11-19(20(18-30)16-26(31)32)6-8-24(28)22-10-12-29-25-9-7-21(33-4)17-23(22)25/h7,9-10,12,17,19-20,24H,5-6,8,11,13-16,18H2,1-4H3,(H,31,32)/t19-,20+,24+/m1/s1
InChIKeyNNIWHQLZDNQZEC-NMMYMHLASA-N
MW490.69 g/mol
LogP6.37
Rot. Bonds11

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

2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70174374) has the molecular formula C27H39FN2O3S and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
PubChem CID70174374
Molecular FormulaC27H39FN2O3S
Molecular Weight490.69 g/mol
Exact Mass490.27
IUPAC Name2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSC(C)(C)C)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H39FN2O3S/c1-27(2,3)34-15-5-13-30-14-11-19(20(18-30)16-26(31)32)6-8-24(28)22-10-12-29-25-9-7-21(33-4)17-23(22)25/h7,9-10,12,17,19-20,24H,5-6,8,11,13-16,18H2,1-4H3,(H,31,32)/t19-,20+,24+/m1/s1
InChIKeyNNIWHQLZDNQZEC-NMMYMHLASA-N
XLogP6.37
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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)-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-(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)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174251
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid
CID 70175268
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-[(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)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]acetic acid
CID 21346929
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173834
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70174374) is 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSC(C)(C)C)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
The InChIKey is NNIWHQLZDNQZEC-NMMYMHLASA-N. The full InChI is InChI=1S/C27H39FN2O3S/c1-27(2,3)34-15-5-13-30-14-11-19(20(18-30)16-26(31)32)6-8-24(28)22-10-12-29-25-9-7-21(33-4)17-23(22)25/h7,9-10,12,17,19-20,24H,5-6,8,11,13-16,18H2,1-4H3,(H,31,32)/t19-,20+,24+/m1/s1.
What are the key properties of 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 490.69 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-(3-tert-butylsulfanylpropyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).