1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H19F3N4O — CID 137286239

IUPAC1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESC/C(=N/N=C(c1ccccc1)c1ccccc1)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N4O/c1-16(27-22(31)28-20-14-12-19(13-15-20)23(24,25)26)29-30-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H2,27,28,29,31)
InChIKeyUTZBVUQOUHNJGT-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.70
Rot. Bonds4

About 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 137286239) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID137286239
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESC/C(=N/N=C(c1ccccc1)c1ccccc1)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N4O/c1-16(27-22(31)28-20-14-12-19(13-15-20)23(24,25)26)29-30-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H2,27,28,29,31)
InChIKeyUTZBVUQOUHNJGT-UHFFFAOYSA-N
XLogP5.70
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-prop-1-en-2-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 108910439
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(2-hydroxy-2-phenylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 121112096
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706
1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90613181

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 137286239) is 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea is C/C(=N/N=C(c1ccccc1)c1ccccc1)NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UTZBVUQOUHNJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-16(27-22(31)28-20-14-12-19(13-15-20)23(24,25)26)29-30-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H2,27,28,29,31).
What are the key properties of 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 424.43 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 137286239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).