3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C21H17F6N3O3 — CID 177050618

IUPAC3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESFC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O.C8H6F3NO2/c14-13(15,16)11-7-8(5-6-17-11)12-18-9-3-1-2-4-10(9)19-12;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h5-7H,1-4H2;1-4H,(H2,12,13)
InChIKeyHZROZSLWJVCOJW-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.32
Rot. Bonds3

About 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 177050618) has the molecular formula C21H17F6N3O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID177050618
Molecular FormulaC21H17F6N3O3
Molecular Weight473.37 g/mol
Exact Mass473.12
IUPAC Name3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESFC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O.C8H6F3NO2/c14-13(15,16)11-7-8(5-6-17-11)12-18-9-3-1-2-4-10(9)19-12;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h5-7H,1-4H2;1-4H,(H2,12,13)
InChIKeyHZROZSLWJVCOJW-UHFFFAOYSA-N
XLogP5.32
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
7-azabicyclo[4.2.0]octa-1,3,5-triene;3-(trifluoromethoxy)benzamide
CID 174355835
3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine
CID 177050649
N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177296237
4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 177050071
5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177051212
(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545
N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-3-(trifluoromethoxy)benzamide
CID 146494133
1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide
CID 142270751
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide
CID 177051161

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 177050618) is 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is FC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is HZROZSLWJVCOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O.C8H6F3NO2/c14-13(15,16)11-7-8(5-6-17-11)12-18-9-3-1-2-4-10(9)19-12;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h5-7H,1-4H2;1-4H,(H2,12,13).
What are the key properties of 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 473.37 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 177050618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).