4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide

C25H19BrF6N2O4S — CID 90965577

IUPAC4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)c2ccccc12
InChIInChI=1S/C25H19BrF6N2O4S/c1-39(36,37)9-8-33-22(35)20-7-6-19(17-4-2-3-5-18(17)20)21-13-23(38-34-21,25(30,31)32)14-10-15(24(27,28)29)12-16(26)11-14/h2-7,10-13,34H,8-9H2,1H3,(H,33,35)
InChIKeyCNQUGLHZEGVPGK-UHFFFAOYSA-N
MW637.40 g/mol
LogP5.73
Rot. Bonds6

About 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide

4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide (PubChem CID 90965577) has the molecular formula C25H19BrF6N2O4S and a molecular weight of 637.40 g/mol. Its IUPAC name is 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide
PubChem CID90965577
Molecular FormulaC25H19BrF6N2O4S
Molecular Weight637.40 g/mol
Exact Mass636.02
IUPAC Name4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)c2ccccc12
InChIInChI=1S/C25H19BrF6N2O4S/c1-39(36,37)9-8-33-22(35)20-7-6-19(17-4-2-3-5-18(17)20)21-13-23(38-34-21,25(30,31)32)14-10-15(24(27,28)29)12-16(26)11-14/h2-7,10-13,34H,8-9H2,1H3,(H,33,35)
InChIKeyCNQUGLHZEGVPGK-UHFFFAOYSA-N
XLogP5.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.40
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide?
The IUPAC name of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide (CID 90965577) is 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide is CS(=O)(=O)CCNC(=O)c1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)c2ccccc12.
What is the InChIKey of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide?
The InChIKey is CNQUGLHZEGVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF6N2O4S/c1-39(36,37)9-8-33-22(35)20-7-6-19(17-4-2-3-5-18(17)20)21-13-23(38-34-21,25(30,31)32)14-10-15(24(27,28)29)12-16(26)11-14/h2-7,10-13,34H,8-9H2,1H3,(H,33,35).
What are the key properties of 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide?
4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide has a molecular weight of 637.40 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 90965577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).