2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C27H26F3N3O4S — CID 58428995

IUPAC2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4c(ccn4S(=O)(=O)Cc4ccccc4)c3)o2)C1
InChIInChI=1S/C27H26F3N3O4S/c1-18-6-5-12-32(16-18)26-31-25(27(28,29)30)24(37-26)23(34)15-20-9-10-22-21(14-20)11-13-33(22)38(35,36)17-19-7-3-2-4-8-19/h2-4,7-11,13-14,18H,5-6,12,15-17H2,1H3
InChIKeyCVQUGJLDSAQHIW-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.69
Rot. Bonds7

About 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428995) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428995
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.58 g/mol
Exact Mass545.16
IUPAC Name2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4c(ccn4S(=O)(=O)Cc4ccccc4)c3)o2)C1
InChIInChI=1S/C27H26F3N3O4S/c1-18-6-5-12-32(16-18)26-31-25(27(28,29)30)24(37-26)23(34)15-20-9-10-22-21(14-20)11-13-33(22)38(35,36)17-19-7-3-2-4-8-19/h2-4,7-11,13-14,18H,5-6,12,15-17H2,1H3
InChIKeyCVQUGJLDSAQHIW-UHFFFAOYSA-N
XLogP5.69
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2,3-dihydroindol-1-yl]-5-phenylpentane-1,4-dione
CID 58428896
2-[1-(2-methoxyethyl)indazol-5-yl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58429077
5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 58429093
1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 58429069
2-[2-(2-methoxyethyl)indazol-5-yl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58429192
1-[3-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2,3-dihydroindol-1-yl]-3-oxopropyl]-3-phenylurea
CID 58429070
4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 58428988
1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 58428547
N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 123704524
2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428701
(3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 58428742
2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428892

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428995) is 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4c(ccn4S(=O)(=O)Cc4ccccc4)c3)o2)C1.
What is the InChIKey of 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is CVQUGJLDSAQHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-18-6-5-12-32(16-18)26-31-25(27(28,29)30)24(37-26)23(34)15-20-9-10-22-21(14-20)11-13-33(22)38(35,36)17-19-7-3-2-4-8-19/h2-4,7-11,13-14,18H,5-6,12,15-17H2,1H3.
What are the key properties of 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 545.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).