5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine

C21H25F5N6O — CID 169153991

IUPAC5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine
SMILESCCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c(/C=C(/C)N)n2)C1
InChIInChI=1S/C21H25F5N6O/c1-3-32-8-4-5-14(11-32)28-20-29-16(9-12(2)27)18(30-31-20)15-7-6-13(21(24,25)26)10-17(15)33-19(22)23/h6-7,9-10,14,19H,3-5,8,11,27H2,1-2H3,(H,28,29,31)/b12-9-
InChIKeyZURFRCUUBPEKOU-XFXZXTDPSA-N
MW472.46 g/mol
LogP4.37
Rot. Bonds7

About 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine

5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine (PubChem CID 169153991) has the molecular formula C21H25F5N6O and a molecular weight of 472.46 g/mol. Its IUPAC name is 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine
PubChem CID169153991
Molecular FormulaC21H25F5N6O
Molecular Weight472.46 g/mol
Exact Mass472.20
IUPAC Name5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine
SMILESCCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c(/C=C(/C)N)n2)C1
InChIInChI=1S/C21H25F5N6O/c1-3-32-8-4-5-14(11-32)28-20-29-16(9-12(2)27)18(30-31-20)15-7-6-13(21(24,25)26)10-17(15)33-19(22)23/h6-7,9-10,14,19H,3-5,8,11,27H2,1-2H3,(H,28,29,31)/b12-9-
InChIKeyZURFRCUUBPEKOU-XFXZXTDPSA-N
XLogP4.37
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine (CID 169153991) is 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine is CCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c(/C=C(/C)N)n2)C1.
What is the InChIKey of 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The InChIKey is ZURFRCUUBPEKOU-XFXZXTDPSA-N. The full InChI is InChI=1S/C21H25F5N6O/c1-3-32-8-4-5-14(11-32)28-20-29-16(9-12(2)27)18(30-31-20)15-7-6-13(21(24,25)26)10-17(15)33-19(22)23/h6-7,9-10,14,19H,3-5,8,11,27H2,1-2H3,(H,28,29,31)/b12-9-.
What are the key properties of 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine?
5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine has a molecular weight of 472.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-aminoprop-1-enyl]-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 169153991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).