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

C28H34FN3O3S — CID 21347019

IUPAC2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cccnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H34FN3O3S/c1-35-22-6-8-27-25(17-22)24(9-12-31-27)26(29)7-5-20-10-14-32(19-21(20)16-28(33)34)13-3-15-36-23-4-2-11-30-18-23/h2,4,6,8-9,11-12,17-18,20-21,26H,3,5,7,10,13-16,19H2,1H3,(H,33,34)/t20-,21+,26-/m1/s1
InChIKeyMIFPUGFAKUVMEC-YZIHRLCOSA-N
MW511.66 g/mol
LogP6.02
Rot. Bonds12

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

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid (PubChem CID 21347019) has the molecular formula C28H34FN3O3S and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid
PubChem CID21347019
Molecular FormulaC28H34FN3O3S
Molecular Weight511.66 g/mol
Exact Mass511.23
IUPAC Name2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cccnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H34FN3O3S/c1-35-22-6-8-27-25(17-22)24(9-12-31-27)26(29)7-5-20-10-14-32(19-21(20)16-28(33)34)13-3-15-36-23-4-2-11-30-18-23/h2,4,6,8-9,11-12,17-18,20-21,26H,3,5,7,10,13-16,19H2,1H3,(H,33,34)/t20-,21+,26-/m1/s1
InChIKeyMIFPUGFAKUVMEC-YZIHRLCOSA-N
XLogP6.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.02
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-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 21346867
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-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70177498
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-(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-(1-methylpyrrol-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 21346736
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21346707
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-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173834
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)-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-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172741

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cccnc4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
The InChIKey is MIFPUGFAKUVMEC-YZIHRLCOSA-N. The full InChI is InChI=1S/C28H34FN3O3S/c1-35-22-6-8-27-25(17-22)24(9-12-31-27)26(29)7-5-20-10-14-32(19-21(20)16-28(33)34)13-3-15-36-23-4-2-11-30-18-23/h2,4,6,8-9,11-12,17-18,20-21,26H,3,5,7,10,13-16,19H2,1H3,(H,33,34)/t20-,21+,26-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid has a molecular weight of 511.66 g/mol, XLogP of 6.02, 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-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).