4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide

C21H21F3N6O2 — CID 78322799

IUPAC4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide
SMILESCCN(c1nc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(C)C
InChIInChI=1S/C21H21F3N6O2/c1-4-30(12(2)3)20-28-18(27-19(29-20)17(25)31)13-5-8-15(9-6-13)32-16-10-7-14(11-26-16)21(22,23)24/h5-12H,4H2,1-3H3,(H2,25,31)
InChIKeyALVQRZBWIUXWPW-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.08
Rot. Bonds7

About 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide

4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide (PubChem CID 78322799) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide
PubChem CID78322799
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide
SMILESCCN(c1nc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(C)C
InChIInChI=1S/C21H21F3N6O2/c1-4-30(12(2)3)20-28-18(27-19(29-20)17(25)31)13-5-8-15(9-6-13)32-16-10-7-14(11-26-16)21(22,23)24/h5-12H,4H2,1-3H3,(H2,25,31)
InChIKeyALVQRZBWIUXWPW-UHFFFAOYSA-N
XLogP4.08
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide (CID 78322799) is 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide is CCN(c1nc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(C)C.
What is the InChIKey of 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide?
The InChIKey is ALVQRZBWIUXWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-4-30(12(2)3)20-28-18(27-19(29-20)17(25)31)13-5-8-15(9-6-13)32-16-10-7-14(11-26-16)21(22,23)24/h5-12H,4H2,1-3H3,(H2,25,31).
What are the key properties of 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide?
4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(propan-2-yl)amino]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 78322799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).