(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C22H22F3NO4 — CID 33080396

IUPAC(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(OC)c(CN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)C2CC2)c1
InChIInChI=1S/C22H22F3NO4/c1-28-19-10-11-20(29-2)16(13-19)14-26(17-6-7-17)21(27)12-5-15-3-8-18(9-4-15)30-22(23,24)25/h3-5,8-13,17H,6-7,14H2,1-2H3/b12-5+
InChIKeyYEGYVTJENZBYFU-LFYBBSHMSA-N
MW421.42 g/mol
LogP4.81
Rot. Bonds8

About (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 33080396) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID33080396
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(OC)c(CN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)C2CC2)c1
InChIInChI=1S/C22H22F3NO4/c1-28-19-10-11-20(29-2)16(13-19)14-26(17-6-7-17)21(27)12-5-15-3-8-18(9-4-15)30-22(23,24)25/h3-5,8-13,17H,6-7,14H2,1-2H3/b12-5+
InChIKeyYEGYVTJENZBYFU-LFYBBSHMSA-N
XLogP4.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 33078482
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 18198598
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 33078421
(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 33080925
(E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748213
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzamide
CID 47024721
(E)-N-cyclohexyl-N-ethyl-3-(4-methoxyphenyl)prop-2-enamide
CID 890681
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119286963
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-ethoxyacetamide
CID 52574681
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 33081027
(2R)-2-amino-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119286967

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 33080396) is (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is COc1ccc(OC)c(CN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)C2CC2)c1.
What is the InChIKey of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is YEGYVTJENZBYFU-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-28-19-10-11-20(29-2)16(13-19)14-26(17-6-7-17)21(27)12-5-15-3-8-18(9-4-15)30-22(23,24)25/h3-5,8-13,17H,6-7,14H2,1-2H3/b12-5+.
What are the key properties of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 421.42 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 33080396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).