2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline

C30H28F5N3OS — CID 178079349

IUPAC2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline
SMILESCSc1cccc2nc(-c3cc(C(F)(F)F)c(C)nc3N3CCC(F)(F)C(C)C3)cc(OCc3ccccc3)c12
InChIInChI=1S/C30H28F5N3OS/c1-18-16-38(13-12-29(18,31)32)28-21(14-22(19(2)36-28)30(33,34)35)24-15-25(39-17-20-8-5-4-6-9-20)27-23(37-24)10-7-11-26(27)40-3/h4-11,14-15,18H,12-13,16-17H2,1-3H3
InChIKeyZOETULSOQAVNSZ-UHFFFAOYSA-N
MW573.63 g/mol
LogP8.41
Rot. Bonds6

About 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline

2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline (PubChem CID 178079349) has the molecular formula C30H28F5N3OS and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline.

Molecular Properties

Compound Name2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline
PubChem CID178079349
Molecular FormulaC30H28F5N3OS
Molecular Weight573.63 g/mol
Exact Mass573.19
IUPAC Name2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline
SMILESCSc1cccc2nc(-c3cc(C(F)(F)F)c(C)nc3N3CCC(F)(F)C(C)C3)cc(OCc3ccccc3)c12
InChIInChI=1S/C30H28F5N3OS/c1-18-16-38(13-12-29(18,31)32)28-21(14-22(19(2)36-28)30(33,34)35)24-15-25(39-17-20-8-5-4-6-9-20)27-23(37-24)10-7-11-26(27)40-3/h4-11,14-15,18H,12-13,16-17H2,1-3H3
InChIKeyZOETULSOQAVNSZ-UHFFFAOYSA-N
XLogP8.41
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane
CID 169249974
2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-N,N-dimethyl-4-phenylmethoxyquinolin-5-amine
CID 169249600
2-(4-tert-butyl-2-methylphenyl)-4-phenylmethoxyquinoline-5-carboxamide
CID 170409345
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
2-chloro-7-fluoro-5-methyl-4-phenylmethoxyquinoline
CID 170368161
2-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-phenylmethoxy-1,6-naphthyridin-5-yl]acetonitrile
CID 169249822
3-bromo-6-(4-tert-butyl-2-methylphenyl)-2-methyl-4-phenylmethoxypyridine
CID 169250298
2-phenyl-4-phenylmethoxyquinoline
CID 14954067
5-phenylmethoxyquinazoline-2,4-diamine
CID 11536300
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium
CID 169249690
5-fluoro-2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 19888148
2-(2-phenylmethoxyphenyl)quinolin-4-amine
CID 175090092

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline?
The IUPAC name of 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline (CID 178079349) is 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline.
What is the SMILES notation for 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline?
The canonical SMILES for 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline is CSc1cccc2nc(-c3cc(C(F)(F)F)c(C)nc3N3CCC(F)(F)C(C)C3)cc(OCc3ccccc3)c12.
What is the InChIKey of 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline?
The InChIKey is ZOETULSOQAVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N3OS/c1-18-16-38(13-12-29(18,31)32)28-21(14-22(19(2)36-28)30(33,34)35)24-15-25(39-17-20-8-5-4-6-9-20)27-23(37-24)10-7-11-26(27)40-3/h4-11,14-15,18H,12-13,16-17H2,1-3H3.
What are the key properties of 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline?
2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline has a molecular weight of 573.63 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline is sourced from PubChem (CID 178079349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).