(1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol

C19H20F6N6O2 — CID 159014984

IUPAC(1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
SMILES[2H][C@]1(O)C(F)=C(c2nc(NOC(C)(C)C)nc(Nc3ccnc(C(F)(F)F)c3)n2)CCC1(F)F
InChIInChI=1S/C19H20F6N6O2/c1-17(2,3)33-31-16-29-14(10-4-6-18(21,22)13(32)12(10)20)28-15(30-16)27-9-5-7-26-11(8-9)19(23,24)25/h5,7-8,13,32H,4,6H2,1-3H3,(H2,26,27,28,29,30,31)/t13-/m0/s1/i13D
InChIKeyPUHQUDLZZJEFIP-QWOGOBCGSA-N
MW479.40 g/mol
LogP4.64
Rot. Bonds5

About (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol

(1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol (PubChem CID 159014984) has the molecular formula C19H20F6N6O2 and a molecular weight of 479.40 g/mol. Its IUPAC name is (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
PubChem CID159014984
Molecular FormulaC19H20F6N6O2
Molecular Weight479.40 g/mol
Exact Mass479.16
IUPAC Name(1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
SMILES[2H][C@]1(O)C(F)=C(c2nc(NOC(C)(C)C)nc(Nc3ccnc(C(F)(F)F)c3)n2)CCC1(F)F
InChIInChI=1S/C19H20F6N6O2/c1-17(2,3)33-31-16-29-14(10-4-6-18(21,22)13(32)12(10)20)28-15(30-16)27-9-5-7-26-11(8-9)19(23,24)25/h5,7-8,13,32H,4,6H2,1-3H3,(H2,26,27,28,29,30,31)/t13-/m0/s1/i13D
InChIKeyPUHQUDLZZJEFIP-QWOGOBCGSA-N
XLogP4.64
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol with MolForge

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Related Compounds

2-fluoro-3-[4-[(2-hydroxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469230
2-ethenyl-3-[4-(propan-2-ylamino)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 162596572
1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol
CID 175798155
4-N-[(1-methylcyclobutyl)methyl]-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 161264107
3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazin-2-yl]amino]butan-2-ol
CID 175798156
2-N-(1-methylcyclobutyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 161264106
N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidin-2-amine
CID 10944517
6-chloro-4-N-(2-chloro-4-pyridinyl)-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine
CID 138469118
4,6-dichloro-N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidin-2-amine
CID 122677423
2-[1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-yl]propan-2-ol
CID 134197873
2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 162612753
4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 122653170

Frequently Asked Questions

What is the IUPAC name of (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol (CID 159014984) is (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol is [2H][C@]1(O)C(F)=C(c2nc(NOC(C)(C)C)nc(Nc3ccnc(C(F)(F)F)c3)n2)CCC1(F)F.
What is the InChIKey of (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The InChIKey is PUHQUDLZZJEFIP-QWOGOBCGSA-N. The full InChI is InChI=1S/C19H20F6N6O2/c1-17(2,3)33-31-16-29-14(10-4-6-18(21,22)13(32)12(10)20)28-15(30-16)27-9-5-7-26-11(8-9)19(23,24)25/h5,7-8,13,32H,4,6H2,1-3H3,(H2,26,27,28,29,30,31)/t13-/m0/s1/i13D.
What are the key properties of (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
(1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol has a molecular weight of 479.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-deuterio-2,6,6-trifluoro-3-[4-[(2-methylpropan-2-yl)oxyamino]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 159014984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).