N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide

C23H26F3N5O — CID 88534860

IUPACN-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESC=C(/C=C(\NN)N/C(=N\C(C)(C)C)NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C23H26F3N5O/c1-15(16-8-6-5-7-9-16)14-19(31-27)28-21(30-22(2,3)4)29-20(32)17-10-12-18(13-11-17)23(24,25)26/h5-14,31H,1,27H2,2-4H3,(H2,28,29,30,32)/b19-14-
InChIKeyPMLXFPDNMXNSEI-RGEXLXHISA-N
MW445.49 g/mol
LogP4.20
Rot. Bonds5

About N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 88534860) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID88534860
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESC=C(/C=C(\NN)N/C(=N\C(C)(C)C)NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C23H26F3N5O/c1-15(16-8-6-5-7-9-16)14-19(31-27)28-21(30-22(2,3)4)29-20(32)17-10-12-18(13-11-17)23(24,25)26/h5-14,31H,1,27H2,2-4H3,(H2,28,29,30,32)/b19-14-
InChIKeyPMLXFPDNMXNSEI-RGEXLXHISA-N
XLogP4.20
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 88534860) is N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide is C=C(/C=C(\NN)N/C(=N\C(C)(C)C)NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PMLXFPDNMXNSEI-RGEXLXHISA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-15(16-8-6-5-7-9-16)14-19(31-27)28-21(30-22(2,3)4)29-20(32)17-10-12-18(13-11-17)23(24,25)26/h5-14,31H,1,27H2,2-4H3,(H2,28,29,30,32)/b19-14-.
What are the key properties of N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 445.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[(1Z)-1-hydrazinyl-3-phenylbuta-1,3-dienyl]carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 88534860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).