(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide

C25H30F3N3O3 — CID 60613622

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(F)cc2C(C)NC(=O)/C=C/c2cccc(OC)c2OC(F)F)CC1
InChIInChI=1S/C25H30F3N3O3/c1-4-30-12-14-31(15-13-30)21-10-9-19(26)16-20(21)17(2)29-23(32)11-8-18-6-5-7-22(33-3)24(18)34-25(27)28/h5-11,16-17,25H,4,12-15H2,1-3H3,(H,29,32)/b11-8+
InChIKeyATMRZIUQZPVOGP-DHZHZOJOSA-N
MW477.53 g/mol
LogP4.47
Rot. Bonds9

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide (PubChem CID 60613622) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide
PubChem CID60613622
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(F)cc2C(C)NC(=O)/C=C/c2cccc(OC)c2OC(F)F)CC1
InChIInChI=1S/C25H30F3N3O3/c1-4-30-12-14-31(15-13-30)21-10-9-19(26)16-20(21)17(2)29-23(32)11-8-18-6-5-7-22(33-3)24(18)34-25(27)28/h5-11,16-17,25H,4,12-15H2,1-3H3,(H,29,32)/b11-8+
InChIKeyATMRZIUQZPVOGP-DHZHZOJOSA-N
XLogP4.47
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525515
(E)-N-[1-(2-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46612539
(2R)-2-amino-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]propanamide
CID 119902822
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980532
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9368556
(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 39737964
1-[(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]-3-pyridin-2-ylurea
CID 52516092
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 9220137
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618934
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
CID 55908254

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide (CID 60613622) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide is CCN1CCN(c2ccc(F)cc2C(C)NC(=O)/C=C/c2cccc(OC)c2OC(F)F)CC1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide?
The InChIKey is ATMRZIUQZPVOGP-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-4-30-12-14-31(15-13-30)21-10-9-19(26)16-20(21)17(2)29-23(32)11-8-18-6-5-7-22(33-3)24(18)34-25(27)28/h5-11,16-17,25H,4,12-15H2,1-3H3,(H,29,32)/b11-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide has a molecular weight of 477.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 60613622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).