(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide

C19H14ClF3N2O3 — CID 9146133

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESC[C@@H]1Oc2ccc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)cc2NC1=O
InChIInChI=1S/C19H14ClF3N2O3/c1-10-18(27)25-15-9-12(4-6-16(15)28-10)24-17(26)7-3-11-2-5-14(20)13(8-11)19(21,22)23/h2-10H,1H3,(H,24,26)(H,25,27)/b7-3+/t10-/m0/s1
InChIKeyLGVHDFBSAOFWIQ-HTZNOQTFSA-N
MW410.78 g/mol
LogP4.73
Rot. Bonds3

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide (PubChem CID 9146133) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
PubChem CID9146133
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESC[C@@H]1Oc2ccc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)cc2NC1=O
InChIInChI=1S/C19H14ClF3N2O3/c1-10-18(27)25-15-9-12(4-6-16(15)28-10)24-17(26)7-3-11-2-5-14(20)13(8-11)19(21,22)23/h2-10H,1H3,(H,24,26)(H,25,27)/b7-3+/t10-/m0/s1
InChIKeyLGVHDFBSAOFWIQ-HTZNOQTFSA-N
XLogP4.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46520996
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
CID 136696067
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46509280
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693652
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide (CID 9146133) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide is C[C@@H]1Oc2ccc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)cc2NC1=O.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The InChIKey is LGVHDFBSAOFWIQ-HTZNOQTFSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c1-10-18(27)25-15-9-12(4-6-16(15)28-10)24-17(26)7-3-11-2-5-14(20)13(8-11)19(21,22)23/h2-10H,1H3,(H,24,26)(H,25,27)/b7-3+/t10-/m0/s1.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide has a molecular weight of 410.78 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide is sourced from PubChem (CID 9146133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).