ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate

C27H26F3N3O4S — CID 98416381

IUPACethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)C1
InChIInChI=1S/C27H26F3N3O4S/c1-2-37-26(36)17-8-7-13-33(15-17)24(34)16-38-23-14-19(18-9-3-5-11-21(18)31-23)25(35)32-22-12-6-4-10-20(22)27(28,29)30/h3-6,9-12,14,17H,2,7-8,13,15-16H2,1H3,(H,32,35)/t17-/m1/s1
InChIKeyZUVIAHAOJLSAOO-QGZVFWFLSA-N
MW545.58 g/mol
LogP5.40
Rot. Bonds7

About ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 98416381) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
PubChem CID98416381
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.58 g/mol
Exact Mass545.16
IUPAC Nameethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)C1
InChIInChI=1S/C27H26F3N3O4S/c1-2-37-26(36)17-8-7-13-33(15-17)24(34)16-38-23-14-19(18-9-3-5-11-21(18)31-23)25(35)32-22-12-6-4-10-20(22)27(28,29)30/h3-6,9-12,14,17H,2,7-8,13,15-16H2,1H3,(H,32,35)/t17-/m1/s1
InChIKeyZUVIAHAOJLSAOO-QGZVFWFLSA-N
XLogP5.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 50814896
ethyl (3R)-1-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperidine-3-carboxylate
CID 7745228
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
CID 112810584
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate (CID 98416381) is ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CSc2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is ZUVIAHAOJLSAOO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-2-37-26(36)17-8-7-13-33(15-17)24(34)16-38-23-14-19(18-9-3-5-11-21(18)31-23)25(35)32-22-12-6-4-10-20(22)27(28,29)30/h3-6,9-12,14,17H,2,7-8,13,15-16H2,1H3,(H,32,35)/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 98416381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).