(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol

C17H18F7N5O — CID 138468951

IUPAC(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
SMILESO[C@@H]1C(F)=C(c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)CCC1(F)F
InChIInChI=1S/C17H18F7N5O/c18-10-9(1-2-17(23,24)11(10)30)12-27-13(25-7-3-15(19,20)4-7)29-14(28-12)26-8-5-16(21,22)6-8/h7-8,11,30H,1-6H2,(H2,25,26,27,28,29)/t11-/m1/s1
InChIKeyFLRNUZAJZVBORH-LLVKDONJSA-N
MW441.35 g/mol
LogP3.76
Rot. Bonds5

About (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol

(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol (PubChem CID 138468951) has the molecular formula C17H18F7N5O and a molecular weight of 441.35 g/mol. Its IUPAC name is (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
PubChem CID138468951
Molecular FormulaC17H18F7N5O
Molecular Weight441.35 g/mol
Exact Mass441.14
IUPAC Name(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
SMILESO[C@@H]1C(F)=C(c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)CCC1(F)F
InChIInChI=1S/C17H18F7N5O/c18-10-9(1-2-17(23,24)11(10)30)12-27-13(25-7-3-15(19,20)4-7)29-14(28-12)26-8-5-16(21,22)6-8/h7-8,11,30H,1-6H2,(H2,25,26,27,28,29)/t11-/m1/s1
InChIKeyFLRNUZAJZVBORH-LLVKDONJSA-N
XLogP3.76
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol with MolForge

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Related Compounds

(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644516
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-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162483946
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
(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
2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine
CID 163436920
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-[(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
6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 161323439
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
The IUPAC name of (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) is (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol.
What is the SMILES notation for (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
The canonical SMILES for (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol is O[C@@H]1C(F)=C(c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)CCC1(F)F.
What is the InChIKey of (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
The InChIKey is FLRNUZAJZVBORH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18F7N5O/c18-10-9(1-2-17(23,24)11(10)30)12-27-13(25-7-3-15(19,20)4-7)29-14(28-12)26-8-5-16(21,22)6-8/h7-8,11,30H,1-6H2,(H2,25,26,27,28,29)/t11-/m1/s1.
What are the key properties of (1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol has a molecular weight of 441.35 g/mol, XLogP of 3.76, 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[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol is sourced from PubChem (CID 138468951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).