(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

C15H17F8N5O — CID 162445387

IUPAC(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
SMILES[2H][C@]1(O)C(F)=C(c2nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n2)CCC1F
InChIInChI=1S/C15H17F8N5O/c1-5(14(18,19)20)24-12-26-11(7-3-4-8(16)10(29)9(7)17)27-13(28-12)25-6(2)15(21,22)23/h5-6,8,10,29H,3-4H2,1-2H3,(H2,24,25,26,27,28)/t5-,6-,8?,10-/m1/s1/i10D
InChIKeyMBCYVKFRCILUQS-SLHNMNKRSA-N
MW436.33 g/mol
LogP3.77
Rot. Bonds5

About (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

(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 (PubChem CID 162445387) has the molecular formula C15H17F8N5O and a molecular weight of 436.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162445387
Molecular FormulaC15H17F8N5O
Molecular Weight436.33 g/mol
Exact Mass436.14
IUPAC Name(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
SMILES[2H][C@]1(O)C(F)=C(c2nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n2)CCC1F
InChIInChI=1S/C15H17F8N5O/c1-5(14(18,19)20)24-12-26-11(7-3-4-8(16)10(29)9(7)17)27-13(28-12)25-6(2)15(21,22)23/h5-6,8,10,29H,3-4H2,1-2H3,(H2,24,25,26,27,28)/t5-,6-,8?,10-/m1/s1/i10D
InChIKeyMBCYVKFRCILUQS-SLHNMNKRSA-N
XLogP3.77
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644520
(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
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-[[(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-(cyclopropylamino)-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 162445299
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
2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 166860252
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
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
(1R)-2-fluoro-3-[4-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 166860188
3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one
CID 162483940

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H][C@]1(O)C(F)=C(c2nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n2)CCC1F.
What is the InChIKey of (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?
The InChIKey is MBCYVKFRCILUQS-SLHNMNKRSA-N. The full InChI is InChI=1S/C15H17F8N5O/c1-5(14(18,19)20)24-12-26-11(7-3-4-8(16)10(29)9(7)17)27-13(28-12)25-6(2)15(21,22)23/h5-6,8,10,29H,3-4H2,1-2H3,(H2,24,25,26,27,28)/t5-,6-,8?,10-/m1/s1/i10D.
What are the key properties of (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?
(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 has a molecular weight of 436.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162445387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).