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

C15H16F9N5O — CID 162445339

IUPAC(1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)[C@H](O)C(F)(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C15H16F9N5O/c1-5(14(19,20)21)25-11-27-10(7-3-4-13(17,18)9(30)8(7)16)28-12(29-11)26-6(2)15(22,23)24/h5-6,9,30H,3-4H2,1-2H3,(H2,25,26,27,28,29)/t5-,6-,9+/m1/s1
InChIKeyCECMHVJGNAFHKN-KCRUCZTKSA-N
MW453.31 g/mol
LogP4.07
Rot. Bonds5

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

(1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol (PubChem CID 162445339) has the molecular formula C15H16F9N5O and a molecular weight of 453.31 g/mol. Its IUPAC name is (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
PubChem CID162445339
Molecular FormulaC15H16F9N5O
Molecular Weight453.31 g/mol
Exact Mass453.12
IUPAC Name(1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)[C@H](O)C(F)(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C15H16F9N5O/c1-5(14(19,20)21)25-11-27-10(7-3-4-13(17,18)9(30)8(7)16)28-12(29-11)26-6(2)15(22,23)24/h5-6,9,30H,3-4H2,1-2H3,(H2,25,26,27,28,29)/t5-,6-,9+/m1/s1
InChIKeyCECMHVJGNAFHKN-KCRUCZTKSA-N
XLogP4.07
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
The IUPAC name of (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol (CID 162445339) is (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol.
What is the SMILES notation for (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
The canonical SMILES for (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol is C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)[C@H](O)C(F)(F)CC2)n1)C(F)(F)F.
What is the InChIKey of (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
The InChIKey is CECMHVJGNAFHKN-KCRUCZTKSA-N. The full InChI is InChI=1S/C15H16F9N5O/c1-5(14(19,20)21)25-11-27-10(7-3-4-13(17,18)9(30)8(7)16)28-12(29-11)26-6(2)15(22,23)24/h5-6,9,30H,3-4H2,1-2H3,(H2,25,26,27,28,29)/t5-,6-,9+/m1/s1.
What are the key properties of (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol?
(1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol has a molecular weight of 453.31 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol is sourced from PubChem (CID 162445339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).