(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H26FN3O5 — CID 90634240

IUPAC(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26FN3O5/c1-28-18-10-14(11-19(29-2)21(18)30-3)4-9-20(27)26-16-5-7-17(8-6-16)31-22-24-12-15(23)13-25-22/h4,9-13,16-17H,5-8H2,1-3H3,(H,26,27)/b9-4+
InChIKeyCTYSCCNKGDYZJP-RUDMXATFSA-N
MW431.46 g/mol
LogP3.16
Rot. Bonds8

About (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 90634240) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID90634240
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26FN3O5/c1-28-18-10-14(11-19(29-2)21(18)30-3)4-9-20(27)26-16-5-7-17(8-6-16)31-22-24-12-15(23)13-25-22/h4,9-13,16-17H,5-8H2,1-3H3,(H,26,27)/b9-4+
InChIKeyCTYSCCNKGDYZJP-RUDMXATFSA-N
XLogP3.16
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55700165
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
2-ethoxy-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide
CID 91626367
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 75303877
N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545
2,4-dichloro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]benzamide
CID 90634216
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300
(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122268052

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 90634240) is (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is CTYSCCNKGDYZJP-RUDMXATFSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-28-18-10-14(11-19(29-2)21(18)30-3)4-9-20(27)26-16-5-7-17(8-6-16)31-22-24-12-15(23)13-25-22/h4,9-13,16-17H,5-8H2,1-3H3,(H,26,27)/b9-4+.
What are the key properties of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 431.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90634240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).