4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

C27H27F5N2O3S — CID 22471662

IUPAC4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(F)c(C(F)CCC3(C(=O)O)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C27H27F5N2O3S/c1-37-17-2-3-23-18(14-17)24(22(32)15-33-23)19(29)4-5-27(26(35)36)6-8-34(9-7-27)10-11-38-25-20(30)12-16(28)13-21(25)31/h2-3,12-15,19H,4-11H2,1H3,(H,35,36)
InChIKeyMFTAVEMXNHYQPT-UHFFFAOYSA-N
MW554.58 g/mol
LogP6.55
Rot. Bonds10

About 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 22471662) has the molecular formula C27H27F5N2O3S and a molecular weight of 554.58 g/mol. Its IUPAC name is 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
PubChem CID22471662
Molecular FormulaC27H27F5N2O3S
Molecular Weight554.58 g/mol
Exact Mass554.17
IUPAC Name4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(F)c(C(F)CCC3(C(=O)O)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C27H27F5N2O3S/c1-37-17-2-3-23-18(14-17)24(22(32)15-33-23)19(29)4-5-27(26(35)36)6-8-34(9-7-27)10-11-38-25-20(30)12-16(28)13-21(25)31/h2-3,12-15,19H,4-11H2,1H3,(H,35,36)
InChIKeyMFTAVEMXNHYQPT-UHFFFAOYSA-N
XLogP6.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22470011
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22470076
4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22468907
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22471400
[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22470154
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20796708
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470191
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20797099
4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22471675
N-hydroxy-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22470005

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 22471662) is 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(F)c(C(F)CCC3(C(=O)O)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The InChIKey is MFTAVEMXNHYQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N2O3S/c1-37-17-2-3-23-18(14-17)24(22(32)15-33-23)19(29)4-5-27(26(35)36)6-8-34(9-7-27)10-11-38-25-20(30)12-16(28)13-21(25)31/h2-3,12-15,19H,4-11H2,1H3,(H,35,36).
What are the key properties of 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 554.58 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).