3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C17H12ClF3N2O2 — CID 9427692

IUPAC3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2o1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-5-10(9-11(12)17(19,20)21)22-15(24)7-8-16-23-13-3-1-2-4-14(13)25-16/h1-6,9H,7-8H2,(H,22,24)
InChIKeyVCGHZAQWOILICE-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.07
Rot. Bonds4

About 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 9427692) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID9427692
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2o1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-5-10(9-11(12)17(19,20)21)22-15(24)7-8-16-23-13-3-1-2-4-14(13)25-16/h1-6,9H,7-8H2,(H,22,24)
InChIKeyVCGHZAQWOILICE-UHFFFAOYSA-N
XLogP5.07
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1,3-benzoxazol-2-yl)propanoylamino]benzamide
CID 9404315
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-2-ylbutanamide
CID 141052646
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-phenylethylamino)propanamide
CID 109020364
3-(1,3-benzoxazol-2-yl)-N-[3-(tert-butylsulfamoyl)phenyl]propanamide
CID 9020862
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
3-(benzylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 109019052
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
3-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 9427574
3-(1,3-benzoxazol-2-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 9404274
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-benzofuran-2-carboxamide
CID 7936674

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 9427692) is 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is O=C(CCc1nc2ccccc2o1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VCGHZAQWOILICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c18-12-6-5-10(9-11(12)17(19,20)21)22-15(24)7-8-16-23-13-3-1-2-4-14(13)25-16/h1-6,9H,7-8H2,(H,22,24).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 368.74 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 9427692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).