ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate

C26H26F3NO5S — CID 21028283

IUPACethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(S(=O)(=O)c2ccc(Cc3ccc4[nH]c(=O)cc(C(F)(F)F)c4c3)cc2)C1
InChIInChI=1S/C26H26F3NO5S/c1-2-35-25(32)18-4-3-5-20(14-18)36(33,34)19-9-6-16(7-10-19)12-17-8-11-23-21(13-17)22(26(27,28)29)15-24(31)30-23/h6-11,13,15,18,20H,2-5,12,14H2,1H3,(H,30,31)
InChIKeyQXKBAZUAEVSFSC-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.03
Rot. Bonds6

About ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate

ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 21028283) has the molecular formula C26H26F3NO5S and a molecular weight of 521.56 g/mol. Its IUPAC name is ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate
PubChem CID21028283
Molecular FormulaC26H26F3NO5S
Molecular Weight521.56 g/mol
Exact Mass521.15
IUPAC Nameethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(S(=O)(=O)c2ccc(Cc3ccc4[nH]c(=O)cc(C(F)(F)F)c4c3)cc2)C1
InChIInChI=1S/C26H26F3NO5S/c1-2-35-25(32)18-4-3-5-20(14-18)36(33,34)19-9-6-16(7-10-19)12-17-8-11-23-21(13-17)22(26(27,28)29)15-24(31)30-23/h6-11,13,15,18,20H,2-5,12,14H2,1H3,(H,30,31)
InChIKeyQXKBAZUAEVSFSC-UHFFFAOYSA-N
XLogP5.03
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate (CID 21028283) is ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate is CCOC(=O)C1CCCC(S(=O)(=O)c2ccc(Cc3ccc4[nH]c(=O)cc(C(F)(F)F)c4c3)cc2)C1.
What is the InChIKey of ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is QXKBAZUAEVSFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO5S/c1-2-35-25(32)18-4-3-5-20(14-18)36(33,34)19-9-6-16(7-10-19)12-17-8-11-23-21(13-17)22(26(27,28)29)15-24(31)30-23/h6-11,13,15,18,20H,2-5,12,14H2,1H3,(H,30,31).
What are the key properties of ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate?
ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 521.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 21028283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).