4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

C22H19F3N2O3 — CID 46101118

IUPAC4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3onc4c3CCCC4)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c1-29-19-11-8-14(12-17(19)22(23,24)25)21(28)26-15-9-6-13(7-10-15)20-16-4-2-3-5-18(16)27-30-20/h6-12H,2-5H2,1H3,(H,26,28)
InChIKeyYGYUSBIBJIBTBL-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.50
Rot. Bonds4

About 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46101118) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46101118
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3onc4c3CCCC4)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c1-29-19-11-8-14(12-17(19)22(23,24)25)21(28)26-15-9-6-13(7-10-15)20-16-4-2-3-5-18(16)27-30-20/h6-12H,2-5H2,1H3,(H,26,28)
InChIKeyYGYUSBIBJIBTBL-UHFFFAOYSA-N
XLogP5.50
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 46101134
N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide
CID 46101177
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
3-methoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 171678971
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489
N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-3,4-dimethoxybenzamide
CID 5239068
ethane;4-methoxy-3-methyl-N-(4-methylphenyl)benzamide
CID 54213440
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
CID 100784086
dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3757458
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 46350545
N-(8,8-dimethyl-6,7-dihydro-5H-1,6-naphthyridin-3-yl)-4-methoxy-3-(trifluoromethyl)benzamide;hydrochloride
CID 23508141
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
CID 157041383

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 46101118) is 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2ccc(-c3onc4c3CCCC4)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YGYUSBIBJIBTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-29-19-11-8-14(12-17(19)22(23,24)25)21(28)26-15-9-6-13(7-10-15)20-16-4-2-3-5-18(16)27-30-20/h6-12H,2-5H2,1H3,(H,26,28).
What are the key properties of 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 416.40 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46101118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).