[[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane

C23H23F6N7O2 — CID 143789866

IUPAC[[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane
SMILESCC(F)(F)F.OCNc1nc(N/N=C/c2ccc(C3CC3)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H20F3N7O2.C2H3F3/c22-21(23,24)33-17-9-7-16(8-10-17)27-19-28-18(25-12-32)29-20(30-19)31-26-11-13-1-3-14(4-2-13)15-5-6-15;1-2(3,4)5/h1-4,7-11,15,32H,5-6,12H2,(H3,25,27,28,29,30,31);1H3/b26-11+;
InChIKeyQCKAONAIAWEOMM-GRLWOBSZSA-N
MW543.47 g/mol
LogP5.77
Rot. Bonds9

About [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane

[[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane (PubChem CID 143789866) has the molecular formula C23H23F6N7O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane.

Molecular Properties

Compound Name[[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane
PubChem CID143789866
Molecular FormulaC23H23F6N7O2
Molecular Weight543.47 g/mol
Exact Mass543.18
IUPAC Name[[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane
SMILESCC(F)(F)F.OCNc1nc(N/N=C/c2ccc(C3CC3)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H20F3N7O2.C2H3F3/c22-21(23,24)33-17-9-7-16(8-10-17)27-19-28-18(25-12-32)29-20(30-19)31-26-11-13-1-3-14(4-2-13)15-5-6-15;1-2(3,4)5/h1-4,7-11,15,32H,5-6,12H2,(H3,25,27,28,29,30,31);1H3/b26-11+;
InChIKeyQCKAONAIAWEOMM-GRLWOBSZSA-N
XLogP5.77
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103844
4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 66679167
6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065269
1-[4-[4-(trifluoromethoxy)anilino]-6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3,5-triazin-2-yl]piperazin-2-one
CID 25261008
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005
6-(2-chloro-6-fluorophenyl)-4-N-(3,4-dichlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 88580134
6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103882
6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 90484450
2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 143789861
2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 5334418
6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 172933742

Frequently Asked Questions

What is the IUPAC name of [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane?
The IUPAC name of [[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) is [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane.
What is the SMILES notation for [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane?
The canonical SMILES for [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane is CC(F)(F)F.OCNc1nc(N/N=C/c2ccc(C3CC3)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane?
The InChIKey is QCKAONAIAWEOMM-GRLWOBSZSA-N. The full InChI is InChI=1S/C21H20F3N7O2.C2H3F3/c22-21(23,24)33-17-9-7-16(8-10-17)27-19-28-18(25-12-32)29-20(30-19)31-26-11-13-1-3-14(4-2-13)15-5-6-15;1-2(3,4)5/h1-4,7-11,15,32H,5-6,12H2,(H3,25,27,28,29,30,31);1H3/b26-11+;.
What are the key properties of [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane?
[[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane has a molecular weight of 543.47 g/mol, XLogP of 5.77, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2E)-2-[(4-cyclopropylphenyl)methylidene]hydrazinyl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]methanol;1,1,1-trifluoroethane is sourced from PubChem (CID 143789866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).