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

C31H39FN2O3 — CID 70173752

IUPAC2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccc(C)cc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C31H39FN2O3/c1-22-6-8-23(9-7-22)5-3-4-17-34-18-15-24(25(21-34)19-31(35)36)10-12-29(32)27-14-16-33-30-13-11-26(37-2)20-28(27)30/h6-9,11,13-14,16,20,24-25,29H,3-5,10,12,15,17-19,21H2,1-2H3,(H,35,36)/t24-,25+,29?/m1/s1
InChIKeyQWCBIOTUECOCJJ-SYXMPNKISA-N
MW506.66 g/mol
LogP6.78
Rot. Bonds12

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid (PubChem CID 70173752) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid
PubChem CID70173752
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccc(C)cc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C31H39FN2O3/c1-22-6-8-23(9-7-22)5-3-4-17-34-18-15-24(25(21-34)19-31(35)36)10-12-29(32)27-14-16-33-30-13-11-26(37-2)20-28(27)30/h6-9,11,13-14,16,20,24-25,29H,3-5,10,12,15,17-19,21H2,1-2H3,(H,35,36)/t24-,25+,29?/m1/s1
InChIKeyQWCBIOTUECOCJJ-SYXMPNKISA-N
XLogP6.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid
CID 21347096
2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70177029
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70177758
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-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid
CID 70173987
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)-1-[3-(2,6-difluorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21346777
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-4-ylbutyl)piperidin-3-yl]acetic acid
CID 21347139
2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70172691
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]acetic acid
CID 70174304

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid (CID 70173752) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccc(C)cc4)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-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid?
The InChIKey is QWCBIOTUECOCJJ-SYXMPNKISA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-22-6-8-23(9-7-22)5-3-4-17-34-18-15-24(25(21-34)19-31(35)36)10-12-29(32)27-14-16-33-30-13-11-26(37-2)20-28(27)30/h6-9,11,13-14,16,20,24-25,29H,3-5,10,12,15,17-19,21H2,1-2H3,(H,35,36)/t24-,25+,29?/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid has a molecular weight of 506.66 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 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-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).