1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid

C28H31F3N2O4 — CID 20797083

IUPAC1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H31F3N2O4/c1-18-17-32-25-4-3-21(36-2)16-23(25)26(18)24(31)5-6-28(27(34)35)7-9-33(10-8-28)11-12-37-22-14-19(29)13-20(30)15-22/h3-4,13-17,24H,5-12H2,1-2H3,(H,34,35)/t24-/m1/s1
InChIKeyUKRVQBHIDLJBDS-XMMPIXPASA-N
MW516.56 g/mol
LogP5.87
Rot. Bonds10

About 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid

1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 20797083) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
PubChem CID20797083
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Name1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H31F3N2O4/c1-18-17-32-25-4-3-21(36-2)16-23(25)26(18)24(31)5-6-28(27(34)35)7-9-33(10-8-28)11-12-37-22-14-19(29)13-20(30)15-22/h3-4,13-17,24H,5-12H2,1-2H3,(H,34,35)/t24-/m1/s1
InChIKeyUKRVQBHIDLJBDS-XMMPIXPASA-N
XLogP5.87
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56850666
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CID 46933993
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CID 49866268
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CID 10430678
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CID 10506952
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CID 10554919
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CID 10627461
CID 10627461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid (CID 20797083) is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is UKRVQBHIDLJBDS-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-18-17-32-25-4-3-21(36-2)16-23(25)26(18)24(31)5-6-28(27(34)35)7-9-33(10-8-28)11-12-37-22-14-19(29)13-20(30)15-22/h3-4,13-17,24H,5-12H2,1-2H3,(H,34,35)/t24-/m1/s1.
What are the key properties of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 516.56 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).