2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine

C23H22F6N6O3 — CID 89193348

IUPAC2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOCC(C)Nc1nc(N/C=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H22F6N6O3/c1-14(13-36-2)31-20-33-19(30-12-11-15-3-7-17(8-4-15)37-22(24,25)26)34-21(35-20)32-16-5-9-18(10-6-16)38-23(27,28)29/h3-12,14H,13H2,1-2H3,(H3,30,31,32,33,34,35)/b12-11+
InChIKeySPMBXEKQQIQVOR-VAWYXSNFSA-N
MW544.46 g/mol
LogP5.94
Rot. Bonds11

About 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine

2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 89193348) has the molecular formula C23H22F6N6O3 and a molecular weight of 544.46 g/mol. Its IUPAC name is 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID89193348
Molecular FormulaC23H22F6N6O3
Molecular Weight544.46 g/mol
Exact Mass544.17
IUPAC Name2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOCC(C)Nc1nc(N/C=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H22F6N6O3/c1-14(13-36-2)31-20-33-19(30-12-11-15-3-7-17(8-4-15)37-22(24,25)26)34-21(35-20)32-16-5-9-18(10-6-16)38-23(27,28)29/h3-12,14H,13H2,1-2H3,(H3,30,31,32,33,34,35)/b12-11+
InChIKeySPMBXEKQQIQVOR-VAWYXSNFSA-N
XLogP5.94
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 5171027
6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 25260696
N-(1-methoxypropan-2-yl)-5-(trifluoromethoxy)pyridin-2-amine
CID 133488159
2-N-(2-methoxyethyl)-2-N,6-N-dimethyl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 143789923
3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
CID 175218686
4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 1044905
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103844
N-prop-1-enyl-4-(trifluoromethoxy)aniline
CID 173173563
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
[[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane
CID 143789866

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine (CID 89193348) is 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine is COCC(C)Nc1nc(N/C=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SPMBXEKQQIQVOR-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H22F6N6O3/c1-14(13-36-2)31-20-33-19(30-12-11-15-3-7-17(8-4-15)37-22(24,25)26)34-21(35-20)32-16-5-9-18(10-6-16)38-23(27,28)29/h3-12,14H,13H2,1-2H3,(H3,30,31,32,33,34,35)/b12-11+.
What are the key properties of 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine?
2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 544.46 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methoxypropan-2-yl)-4-N-[4-(trifluoromethoxy)phenyl]-6-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 89193348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).