3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol

C19H22F3N3O3 — CID 167292885

IUPAC3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol
SMILESCc1ccc(=C(/N)NCC(O)CO)/c(=C(\N)c2ccc(C(F)(F)F)cc2O)c1
InChIInChI=1S/C19H22F3N3O3/c1-10-2-4-13(18(24)25-8-12(27)9-26)15(6-10)17(23)14-5-3-11(7-16(14)28)19(20,21)22/h2-7,12,25-28H,8-9,23-24H2,1H3/b17-15-,18-13+
InChIKeyGPWUXGNJOQPMMU-YUMPPQMDSA-N
MW397.40 g/mol
LogP-0.20
Rot. Bonds5

About 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol

3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol (PubChem CID 167292885) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol
PubChem CID167292885
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol
SMILESCc1ccc(=C(/N)NCC(O)CO)/c(=C(\N)c2ccc(C(F)(F)F)cc2O)c1
InChIInChI=1S/C19H22F3N3O3/c1-10-2-4-13(18(24)25-8-12(27)9-26)15(6-10)17(23)14-5-3-11(7-16(14)28)19(20,21)22/h2-7,12,25-28H,8-9,23-24H2,1H3/b17-15-,18-13+
InChIKeyGPWUXGNJOQPMMU-YUMPPQMDSA-N
XLogP-0.20
TPSA124.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol 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 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol?
The IUPAC name of 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol (CID 167292885) is 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol is Cc1ccc(=C(/N)NCC(O)CO)/c(=C(\N)c2ccc(C(F)(F)F)cc2O)c1.
What is the InChIKey of 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol?
The InChIKey is GPWUXGNJOQPMMU-YUMPPQMDSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-10-2-4-13(18(24)25-8-12(27)9-26)15(6-10)17(23)14-5-3-11(7-16(14)28)19(20,21)22/h2-7,12,25-28H,8-9,23-24H2,1H3/b17-15-,18-13+.
What are the key properties of 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol?
3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol has a molecular weight of 397.40 g/mol, XLogP of -0.20, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-amino-[(6Z)-6-[amino-[2-hydroxy-4-(trifluoromethyl)phenyl]methylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]propane-1,2-diol is sourced from PubChem (CID 167292885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).