N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

C20H15F3N4O2 — CID 26405398

IUPACN-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
SMILESCN(Cc1ccn[nH]1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C20H15F3N4O2/c1-27(11-15-8-9-24-26-15)19(28)13-4-7-17-16(10-13)25-18(29-17)12-2-5-14(6-3-12)20(21,22)23/h2-10H,11H2,1H3,(H,24,26)
InChIKeyVCNOYSCPMRHPDI-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.51
Rot. Bonds4

About N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 26405398) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
PubChem CID26405398
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC NameN-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
SMILESCN(Cc1ccn[nH]1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C20H15F3N4O2/c1-27(11-15-8-9-24-26-15)19(28)13-4-7-17-16(10-13)25-18(29-17)12-2-5-14(6-3-12)20(21,22)23/h2-10H,11H2,1H3,(H,24,26)
InChIKeyVCNOYSCPMRHPDI-UHFFFAOYSA-N
XLogP4.51
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 42384410
N-ethyl-N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25310917
N-[(1-ethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25297143
N-[(3R)-2-oxopyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 97280400
N-methyl-N-(1H-pyrazol-5-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 29025706
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676571
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
4-(5-fluoroquinolin-3-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 162633536
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide (CID 26405398) is N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide is CN(Cc1ccn[nH]1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is VCNOYSCPMRHPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-27(11-15-8-9-24-26-15)19(28)13-4-7-17-16(10-13)25-18(29-17)12-2-5-14(6-3-12)20(21,22)23/h2-10H,11H2,1H3,(H,24,26).
What are the key properties of N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide?
N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 400.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 26405398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).