methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate

C28H30ClF3N2O3S — CID 20798286

IUPACmethyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC[C@@H](F)c2c(Cl)cnc3ccc(OC)cc23)CCN(CCSc2cc(F)ccc2F)CC1
InChIInChI=1S/C28H30ClF3N2O3S/c1-36-19-4-6-24-20(16-19)26(21(29)17-33-24)23(32)7-8-28(27(35)37-2)9-11-34(12-10-28)13-14-38-25-15-18(30)3-5-22(25)31/h3-6,15-17,23H,7-14H2,1-2H3/t23-/m1/s1
InChIKeyZWCDPTAAWBVPNV-HSZRJFAPSA-N
MW567.07 g/mol
LogP7.01
Rot. Bonds10

About methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate

methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate (PubChem CID 20798286) has the molecular formula C28H30ClF3N2O3S and a molecular weight of 567.07 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate
PubChem CID20798286
Molecular FormulaC28H30ClF3N2O3S
Molecular Weight567.07 g/mol
Exact Mass566.16
IUPAC Namemethyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC[C@@H](F)c2c(Cl)cnc3ccc(OC)cc23)CCN(CCSc2cc(F)ccc2F)CC1
InChIInChI=1S/C28H30ClF3N2O3S/c1-36-19-4-6-24-20(16-19)26(21(29)17-33-24)23(32)7-8-28(27(35)37-2)9-11-34(12-10-28)13-14-38-25-15-18(30)3-5-22(25)31/h3-6,15-17,23H,7-14H2,1-2H3/t23-/m1/s1
InChIKeyZWCDPTAAWBVPNV-HSZRJFAPSA-N
XLogP7.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22468836
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-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22468842
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
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]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide
CID 20796392
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22471091
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22469998
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,5-difluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469353
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20796327

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate (CID 20798286) is methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate is COC(=O)C1(CC[C@@H](F)c2c(Cl)cnc3ccc(OC)cc23)CCN(CCSc2cc(F)ccc2F)CC1.
What is the InChIKey of methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate?
The InChIKey is ZWCDPTAAWBVPNV-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30ClF3N2O3S/c1-36-19-4-6-24-20(16-19)26(21(29)17-33-24)23(32)7-8-28(27(35)37-2)9-11-34(12-10-28)13-14-38-25-15-18(30)3-5-22(25)31/h3-6,15-17,23H,7-14H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate?
methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate has a molecular weight of 567.07 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylate is sourced from PubChem (CID 20798286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).