3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide

C23H28F2N4O3 — CID 55744591

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(CNC(=O)C=Cc3ccc(OC(F)F)c(OC)c3)cn2)CC1
InChIInChI=1S/C23H28F2N4O3/c1-3-28-10-12-29(13-11-28)21-8-5-18(15-26-21)16-27-22(30)9-6-17-4-7-19(32-23(24)25)20(14-17)31-2/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,27,30)
InChIKeyRBRMXSWPRVSGOC-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.16
Rot. Bonds9

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide

3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 55744591) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID55744591
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(CNC(=O)C=Cc3ccc(OC(F)F)c(OC)c3)cn2)CC1
InChIInChI=1S/C23H28F2N4O3/c1-3-28-10-12-29(13-11-28)21-8-5-18(15-26-21)16-27-22(30)9-6-17-4-7-19(32-23(24)25)20(14-17)31-2/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,27,30)
InChIKeyRBRMXSWPRVSGOC-UHFFFAOYSA-N
XLogP3.16
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517524
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]prop-2-enamide
CID 37312632
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 103598301
(E)-3-(3-chloro-4-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613271
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55744249

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide (CID 55744591) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide is CCN1CCN(c2ccc(CNC(=O)C=Cc3ccc(OC(F)F)c(OC)c3)cn2)CC1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is RBRMXSWPRVSGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-3-28-10-12-29(13-11-28)21-8-5-18(15-26-21)16-27-22(30)9-6-17-4-7-19(32-23(24)25)20(14-17)31-2/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,27,30).
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 446.50 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 55744591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).