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

C18H23F3N4O — CID 176542700

IUPAC3-[4-[(1-methylcyclopropyl)amino]-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]cyclohexa-1,2-dien-1-ol
SMILESC[C@@H](CCc1nc(NC2(C)CC2)nc(C2=C=C(O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C18H23F3N4O/c1-11(18(19,20)21)6-7-14-22-15(12-4-3-5-13(26)10-12)24-16(23-14)25-17(2)8-9-17/h11,26H,3-9H2,1-2H3,(H,22,23,24,25)/t11-/m0/s1
InChIKeyJWRCAGDDSDXUKA-NSHDSACASA-N
MW368.40 g/mol
LogP4.58
Rot. Bonds6

About 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

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 (PubChem CID 176542700) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-[(1-methylcyclopropyl)amino]-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]cyclohexa-1,2-dien-1-ol
PubChem CID176542700
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name3-[4-[(1-methylcyclopropyl)amino]-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]cyclohexa-1,2-dien-1-ol
SMILESC[C@@H](CCc1nc(NC2(C)CC2)nc(C2=C=C(O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C18H23F3N4O/c1-11(18(19,20)21)6-7-14-22-15(12-4-3-5-13(26)10-12)24-16(23-14)25-17(2)8-9-17/h11,26H,3-9H2,1-2H3,(H,22,23,24,25)/t11-/m0/s1
InChIKeyJWRCAGDDSDXUKA-NSHDSACASA-N
XLogP4.58
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CCc1nc(NC2(C)CC2)nc(C2=C=C(O)CCC2)n1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JWRCAGDDSDXUKA-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-11(18(19,20)21)6-7-14-22-15(12-4-3-5-13(26)10-12)24-16(23-14)25-17(2)8-9-17/h11,26H,3-9H2,1-2H3,(H,22,23,24,25)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 368.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176542700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).