(E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C20H15F10N3O4 — CID 162600382

IUPAC(E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)n1)N(CCF)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F10N3O4/c21-7-8-33(13-2-4-14(5-3-13)37-20(28,29)30)16(34)6-1-12-9-15(35-10-18(22,23)24)32-17(31-12)36-11-19(25,26)27/h1-6,9H,7-8,10-11H2/b6-1+
InChIKeyWYWOKHAMTADQBU-LZCJLJQNSA-N
MW551.34 g/mol
LogP5.27
Rot. Bonds10

About (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 162600382) has the molecular formula C20H15F10N3O4 and a molecular weight of 551.34 g/mol. Its IUPAC name is (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID162600382
Molecular FormulaC20H15F10N3O4
Molecular Weight551.34 g/mol
Exact Mass551.09
IUPAC Name(E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)n1)N(CCF)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F10N3O4/c21-7-8-33(13-2-4-14(5-3-13)37-20(28,29)30)16(34)6-1-12-9-15(35-10-18(22,23)24)32-17(31-12)36-11-19(25,26)27/h1-6,9H,7-8,10-11H2/b6-1+
InChIKeyWYWOKHAMTADQBU-LZCJLJQNSA-N
XLogP5.27
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 2746140
methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
CID 102941448
4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 1044905
3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide
CID 162600363
N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 11208214
2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid
CID 142764850
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 90602498
N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide
CID 162600351
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
CID 164835673
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 33080396
3-[ethenylsulfonyl(methyl)amino]-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 170102245
N-ethyl-2-(5-phenyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 167242614

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 162600382) is (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)n1)N(CCF)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is WYWOKHAMTADQBU-LZCJLJQNSA-N. The full InChI is InChI=1S/C20H15F10N3O4/c21-7-8-33(13-2-4-14(5-3-13)37-20(28,29)30)16(34)6-1-12-9-15(35-10-18(22,23)24)32-17(31-12)36-11-19(25,26)27/h1-6,9H,7-8,10-11H2/b6-1+.
What are the key properties of (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 551.34 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 162600382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).