methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate

C29H32ClF3N2O5S — CID 159389354

IUPACmethane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate
SMILESC.COC(=O)C1CCCN(CCCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1
InChIInChI=1S/C28H28ClF3N2O5S.CH4/c1-39-27(38)16-4-2-10-34(14-16)11-3-5-19(35)15-40-25-24(21-13-18(29)7-9-23(21)36)20-12-17(28(30,31)32)6-8-22(20)33-26(25)37;/h6-9,12-13,16,36H,2-5,10-11,14-15H2,1H3,(H,33,37);1H4
InChIKeyLLXLAVFMFFWUSW-UHFFFAOYSA-N
MW613.10 g/mol
LogP6.54
Rot. Bonds9

About methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate

methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate (PubChem CID 159389354) has the molecular formula C29H32ClF3N2O5S and a molecular weight of 613.10 g/mol. Its IUPAC name is methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate
PubChem CID159389354
Molecular FormulaC29H32ClF3N2O5S
Molecular Weight613.10 g/mol
Exact Mass612.17
IUPAC Namemethane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate
SMILESC.COC(=O)C1CCCN(CCCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1
InChIInChI=1S/C28H28ClF3N2O5S.CH4/c1-39-27(38)16-4-2-10-34(14-16)11-3-5-19(35)15-40-25-24(21-13-18(29)7-9-23(21)36)20-12-17(28(30,31)32)6-8-22(20)33-26(25)37;/h6-9,12-13,16,36H,2-5,10-11,14-15H2,1H3,(H,33,37);1H4
InChIKeyLLXLAVFMFFWUSW-UHFFFAOYSA-N
XLogP6.54
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.10
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 10030189
CID 10030189
CID 10370039
CID 10370039
CID 11157177
CID 11157177
CID 11168763
CID 11168763
CID 11189222
CID 11189222
CID 11202851
CID 11202851
CID 11204026
CID 11204026
CID 11214851
CID 11214851
CID 11215415
CID 11215415
CID 11215694
CID 11215694
CID 11226008
CID 11226008
CID 11227392
CID 11227392

Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate?
The IUPAC name of methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate (CID 159389354) is methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate.
What is the SMILES notation for methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate?
The canonical SMILES for methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate is C.COC(=O)C1CCCN(CCCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1.
What is the InChIKey of methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate?
The InChIKey is LLXLAVFMFFWUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N2O5S.CH4/c1-39-27(38)16-4-2-10-34(14-16)11-3-5-19(35)15-40-25-24(21-13-18(29)7-9-23(21)36)20-12-17(28(30,31)32)6-8-22(20)33-26(25)37;/h6-9,12-13,16,36H,2-5,10-11,14-15H2,1H3,(H,33,37);1H4.
What are the key properties of methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate?
methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate has a molecular weight of 613.10 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-[5-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-4-oxopentyl]piperidine-3-carboxylate is sourced from PubChem (CID 159389354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).