(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C25H18F4N2O2 — CID 142897985

IUPAC(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4C(F)(F)F)c(F)c3)nc2c1
InChIInChI=1S/C25H18F4N2O2/c1-2-15-7-11-22-21(13-15)31-24(33-22)17-8-10-20(19(26)14-17)30-23(32)12-9-16-5-3-4-6-18(16)25(27,28)29/h3-14H,2H2,1H3,(H,30,32)/b12-9+
InChIKeyXPUDHDHBUKEMJG-FMIVXFBMSA-N
MW454.42 g/mol
LogP6.87
Rot. Bonds5

About (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 142897985) has the molecular formula C25H18F4N2O2 and a molecular weight of 454.42 g/mol. Its IUPAC name is (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID142897985
Molecular FormulaC25H18F4N2O2
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4C(F)(F)F)c(F)c3)nc2c1
InChIInChI=1S/C25H18F4N2O2/c1-2-15-7-11-22-21(13-15)31-24(33-22)17-8-10-20(19(26)14-17)30-23(32)12-9-16-5-3-4-6-18(16)25(27,28)29/h3-14H,2H2,1H3,(H,30,32)/b12-9+
InChIKeyXPUDHDHBUKEMJG-FMIVXFBMSA-N
XLogP6.87
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334885
(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274630
(E)-N-[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167236
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116925
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 16581005
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 17315650
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzamide
CID 1363898
2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 142897956
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbenzamide
CID 1365709
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5010027
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 142897985) is (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is CCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4C(F)(F)F)c(F)c3)nc2c1.
What is the InChIKey of (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XPUDHDHBUKEMJG-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H18F4N2O2/c1-2-15-7-11-22-21(13-15)31-24(33-22)17-8-10-20(19(26)14-17)30-23(32)12-9-16-5-3-4-6-18(16)25(27,28)29/h3-14H,2H2,1H3,(H,30,32)/b12-9+.
What are the key properties of (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 454.42 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 142897985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).