6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

C16H19F6N5O — CID 159330518

IUPAC6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILES[2H]C1([2H])CCC(c2nc(NC3CC(F)(F)C3)nc(NC(C)C(F)(F)F)n2)=C(F)C1O
InChIInChI=1S/C16H19F6N5O/c1-7(16(20,21)22)23-13-25-12(9-3-2-4-10(28)11(9)17)26-14(27-13)24-8-5-15(18,19)6-8/h7-8,10,28H,2-6H2,1H3,(H2,23,24,25,26,27)/i4D2
InChIKeyGIFIEHBBQIEXOD-APZFVMQVSA-N
MW413.36 g/mol
LogP3.67
Rot. Bonds5

About 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (PubChem CID 159330518) has the molecular formula C16H19F6N5O and a molecular weight of 413.36 g/mol. Its IUPAC name is 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
PubChem CID159330518
Molecular FormulaC16H19F6N5O
Molecular Weight413.36 g/mol
Exact Mass413.16
IUPAC Name6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILES[2H]C1([2H])CCC(c2nc(NC3CC(F)(F)C3)nc(NC(C)C(F)(F)F)n2)=C(F)C1O
InChIInChI=1S/C16H19F6N5O/c1-7(16(20,21)22)23-13-25-12(9-3-2-4-10(28)11(9)17)26-14(27-13)24-8-5-15(18,19)6-8/h7-8,10,28H,2-6H2,1H3,(H2,23,24,25,26,27)/i4D2
InChIKeyGIFIEHBBQIEXOD-APZFVMQVSA-N
XLogP3.67
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162445333
3-[4-(cyclopropylamino)-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 162445299
(1S)-2-fluoro-3-[4-(1,1,1-trifluoropropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohept-2-en-1-ol
CID 162445395
(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644513
3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162483946
(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 138468951
(1R)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-deuterio-2,6-difluorocyclohex-2-en-1-ol
CID 162445387
3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 151036273
(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 176644508
2-fluoro-3-[4-(3-methylbutyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469046
1-deuterio-2-fluoro-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 162445372
(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644516

Frequently Asked Questions

What is the IUPAC name of 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The IUPAC name of 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (CID 159330518) is 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.
What is the SMILES notation for 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The canonical SMILES for 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is [2H]C1([2H])CCC(c2nc(NC3CC(F)(F)C3)nc(NC(C)C(F)(F)F)n2)=C(F)C1O.
What is the InChIKey of 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The InChIKey is GIFIEHBBQIEXOD-APZFVMQVSA-N. The full InChI is InChI=1S/C16H19F6N5O/c1-7(16(20,21)22)23-13-25-12(9-3-2-4-10(28)11(9)17)26-14(27-13)24-8-5-15(18,19)6-8/h7-8,10,28H,2-6H2,1H3,(H2,23,24,25,26,27)/i4D2.
What are the key properties of 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol has a molecular weight of 413.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is sourced from PubChem (CID 159330518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).