N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H14ClF3N2O2 — CID 17254460

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C1
InChIInChI=1S/C16H14ClF3N2O2/c1-8-2-5-13-10(6-8)14(22-24-13)15(23)21-12-7-9(16(18,19)20)3-4-11(12)17/h3-4,7-8H,2,5-6H2,1H3,(H,21,23)
InChIKeyFQFBNDJXVCWUJY-UHFFFAOYSA-N
MW358.75 g/mol
LogP4.72
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 17254460) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID17254460
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C1
InChIInChI=1S/C16H14ClF3N2O2/c1-8-2-5-13-10(6-8)14(22-24-13)15(23)21-12-7-9(16(18,19)20)3-4-11(12)17/h3-4,7-8H,2,5-6H2,1H3,(H,21,23)
InChIKeyFQFBNDJXVCWUJY-UHFFFAOYSA-N
XLogP4.72
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396482
N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5307719
4-[(2-chlorophenoxy)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443297
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109250965
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyridazine-3-carboxamide
CID 109113270
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109183554
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682635
(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333035
N-[1-[(3-chloro-4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140757
methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
CID 146099739

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 17254460) is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC1CCc2onc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2C1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is FQFBNDJXVCWUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c1-8-2-5-13-10(6-8)14(22-24-13)15(23)21-12-7-9(16(18,19)20)3-4-11(12)17/h3-4,7-8H,2,5-6H2,1H3,(H,21,23).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 358.75 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 17254460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).