N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide

C22H14ClF3N2O2 — CID 46350545

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
SMILESCc1ccc(-c2onc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc23)cc1
InChIInChI=1S/C22H14ClF3N2O2/c1-12-2-4-13(5-3-12)20-16-10-14(6-9-19(16)28-30-20)21(29)27-15-7-8-18(23)17(11-15)22(24,25)26/h2-11H,1H3,(H,27,29)
InChIKeyQMVXTCQCKCSAGI-UHFFFAOYSA-N
MW430.81 g/mol
LogP6.73
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide (PubChem CID 46350545) has the molecular formula C22H14ClF3N2O2 and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
PubChem CID46350545
Molecular FormulaC22H14ClF3N2O2
Molecular Weight430.81 g/mol
Exact Mass430.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
SMILESCc1ccc(-c2onc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc23)cc1
InChIInChI=1S/C22H14ClF3N2O2/c1-12-2-4-13(5-3-12)20-16-10-14(6-9-19(16)28-30-20)21(29)27-15-7-8-18(23)17(11-15)22(24,25)26/h2-11H,1H3,(H,27,29)
InChIKeyQMVXTCQCKCSAGI-UHFFFAOYSA-N
XLogP6.73
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide
CID 16652021
N-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 41111162
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321552
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 6197597
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 26776083
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-difluorobenzamide
CID 2084506
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55616979
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide (CID 46350545) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide is Cc1ccc(-c2onc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc23)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide?
The InChIKey is QMVXTCQCKCSAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2/c1-12-2-4-13(5-3-12)20-16-10-14(6-9-19(16)28-30-20)21(29)27-15-7-8-18(23)17(11-15)22(24,25)26/h2-11H,1H3,(H,27,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide has a molecular weight of 430.81 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 46350545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).