1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol

C20H18F6N6O — CID 175286731

IUPAC1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol
SMILESCC(C)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(O)(F)C(F)F)c2)n1
InChIInChI=1S/C20H18F6N6O/c1-10(2)28-17-30-15(11-4-3-5-12(8-11)19(23,33)16(21)22)31-18(32-17)29-13-6-7-27-14(9-13)20(24,25)26/h3-10,16,33H,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyQFIPCYGORWVKTP-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.90
Rot. Bonds7

About 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol

1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol (PubChem CID 175286731) has the molecular formula C20H18F6N6O and a molecular weight of 472.39 g/mol. Its IUPAC name is 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol.

Molecular Properties

Compound Name1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol
PubChem CID175286731
Molecular FormulaC20H18F6N6O
Molecular Weight472.39 g/mol
Exact Mass472.14
IUPAC Name1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol
SMILESCC(C)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(O)(F)C(F)F)c2)n1
InChIInChI=1S/C20H18F6N6O/c1-10(2)28-17-30-15(11-4-3-5-12(8-11)19(23,33)16(21)22)31-18(32-17)29-13-6-7-27-14(9-13)20(24,25)26/h3-10,16,33H,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyQFIPCYGORWVKTP-UHFFFAOYSA-N
XLogP4.90
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol?
The IUPAC name of 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol (CID 175286731) is 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol.
What is the SMILES notation for 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol?
The canonical SMILES for 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol is CC(C)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(O)(F)C(F)F)c2)n1.
What is the InChIKey of 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol?
The InChIKey is QFIPCYGORWVKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N6O/c1-10(2)28-17-30-15(11-4-3-5-12(8-11)19(23,33)16(21)22)31-18(32-17)29-13-6-7-27-14(9-13)20(24,25)26/h3-10,16,33H,1-2H3,(H2,27,28,29,30,31,32).
What are the key properties of 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol?
1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol has a molecular weight of 472.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoro-1-[3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]phenyl]ethanol is sourced from PubChem (CID 175286731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).