2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one

C17H19F7N4O — CID 138469327

IUPAC2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one
SMILESC[C@@H](CCc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(=O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C17H19F7N4O/c1-8(16(19,20)21)6-7-12-26-14(10-4-3-5-11(29)13(10)18)28-15(27-12)25-9(2)17(22,23)24/h8-9H,3-7H2,1-2H3,(H,25,26,27,28)/t8-,9+/m0/s1
InChIKeyULZAXFLZUPBHBM-DTWKUNHWSA-N
MW428.35 g/mol
LogP4.80
Rot. Bonds6

About 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one

2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one (PubChem CID 138469327) has the molecular formula C17H19F7N4O and a molecular weight of 428.35 g/mol. Its IUPAC name is 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one
PubChem CID138469327
Molecular FormulaC17H19F7N4O
Molecular Weight428.35 g/mol
Exact Mass428.14
IUPAC Name2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one
SMILESC[C@@H](CCc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(=O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C17H19F7N4O/c1-8(16(19,20)21)6-7-12-26-14(10-4-3-5-11(29)13(10)18)28-15(27-12)25-9(2)17(22,23)24/h8-9H,3-7H2,1-2H3,(H,25,26,27,28)/t8-,9+/m0/s1
InChIKeyULZAXFLZUPBHBM-DTWKUNHWSA-N
XLogP4.80
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
3-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-one
CID 166860057
3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 138469036
(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
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
3-[4-[(1-methylcyclopropyl)amino]-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]cyclohexa-1,2-dien-1-ol
CID 176542700
2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol
CID 162611883
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
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
(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
6-(cyclopenten-1-yl)-4-N-propan-2-yl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445328
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one (CID 138469327) is 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one is C[C@@H](CCc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(=O)CCC2)n1)C(F)(F)F.
What is the InChIKey of 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one?
The InChIKey is ULZAXFLZUPBHBM-DTWKUNHWSA-N. The full InChI is InChI=1S/C17H19F7N4O/c1-8(16(19,20)21)6-7-12-26-14(10-4-3-5-11(29)13(10)18)28-15(27-12)25-9(2)17(22,23)24/h8-9H,3-7H2,1-2H3,(H,25,26,27,28)/t8-,9+/m0/s1.
What are the key properties of 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one?
2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one has a molecular weight of 428.35 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 138469327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).