(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide

C23H24F5NO2 — CID 143840703

IUPAC(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide
SMILESCCC(C)Oc1cc(C(F)(F)F)ccc1/C=C/C(=O)NC(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H24F5NO2/c1-4-15(3)31-21-12-18(23(26,27)28)7-5-17(21)6-8-22(30)29-14(2)9-16-10-19(24)13-20(25)11-16/h5-8,10-15H,4,9H2,1-3H3,(H,29,30)/b8-6+
InChIKeyKUNXOXQSFYNASE-SOFGYWHQSA-N
MW441.44 g/mol
LogP5.92
Rot. Bonds8

About (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide

(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide (PubChem CID 143840703) has the molecular formula C23H24F5NO2 and a molecular weight of 441.44 g/mol. Its IUPAC name is (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide
PubChem CID143840703
Molecular FormulaC23H24F5NO2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide
SMILESCCC(C)Oc1cc(C(F)(F)F)ccc1/C=C/C(=O)NC(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H24F5NO2/c1-4-15(3)31-21-12-18(23(26,27)28)7-5-17(21)6-8-22(30)29-14(2)9-16-10-19(24)13-20(25)11-16/h5-8,10-15H,4,9H2,1-3H3,(H,29,30)/b8-6+
InChIKeyKUNXOXQSFYNASE-SOFGYWHQSA-N
XLogP5.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
CID 58111818
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111774
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 88983397
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
CID 58111834
4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 174628679
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111812
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide (CID 143840703) is (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide is CCC(C)Oc1cc(C(F)(F)F)ccc1/C=C/C(=O)NC(C)Cc1cc(F)cc(F)c1.
What is the InChIKey of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide?
The InChIKey is KUNXOXQSFYNASE-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H24F5NO2/c1-4-15(3)31-21-12-18(23(26,27)28)7-5-17(21)6-8-22(30)29-14(2)9-16-10-19(24)13-20(25)11-16/h5-8,10-15H,4,9H2,1-3H3,(H,29,30)/b8-6+.
What are the key properties of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide?
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide has a molecular weight of 441.44 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 143840703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).