N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane

C31H42F6N8O2 — CID 143077369

IUPACN-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane
SMILESC=CC(=C/CN(Cc1ccc(C(=O)N/C(=N/N)NN)cc1)/C(=N/C)Nc1ccc(OC(F)(F)F)cc1)/C=C(\C)C(F)(F)F.CC.CC
InChIInChI=1S/C27H30F6N8O2.2C2H6/c1-4-18(15-17(2)26(28,29)30)13-14-41(16-19-5-7-20(8-6-19)23(42)38-24(39-34)40-35)25(36-3)37-21-9-11-22(12-10-21)43-27(31,32)33;2*1-2/h4-13,15H,1,14,16,34-35H2,2-3H3,(H,36,37)(H2,38,39,40,42);2*1-2H3/b17-15+,18-13-;;
InChIKeyMCTPIMNFPNLDNP-XCHPAYMOSA-N
MW672.72 g/mol
LogP6.58
Rot. Bonds9

About N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane (PubChem CID 143077369) has the molecular formula C31H42F6N8O2 and a molecular weight of 672.72 g/mol. Its IUPAC name is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane.

Molecular Properties

Compound NameN-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane
PubChem CID143077369
Molecular FormulaC31H42F6N8O2
Molecular Weight672.72 g/mol
Exact Mass672.33
IUPAC NameN-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane
SMILESC=CC(=C/CN(Cc1ccc(C(=O)N/C(=N/N)NN)cc1)/C(=N/C)Nc1ccc(OC(F)(F)F)cc1)/C=C(\C)C(F)(F)F.CC.CC
InChIInChI=1S/C27H30F6N8O2.2C2H6/c1-4-18(15-17(2)26(28,29)30)13-14-41(16-19-5-7-20(8-6-19)23(42)38-24(39-34)40-35)25(36-3)37-21-9-11-22(12-10-21)43-27(31,32)33;2*1-2/h4-13,15H,1,14,16,34-35H2,2-3H3,(H,36,37)(H2,38,39,40,42);2*1-2H3/b17-15+,18-13-;;
InChIKeyMCTPIMNFPNLDNP-XCHPAYMOSA-N
XLogP6.58
TPSA142.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Related Compounds

ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide
CID 142930071
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 143077365
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
N-prop-2-enyl-4-(trifluoromethoxy)benzamide
CID 22616308
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
(2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane
CID 142087147
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[4-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] N,N-dimethylsulfamate
CID 3848312
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide
CID 142904924
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide
CID 142904857

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane?
The IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane (CID 143077369) is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane.
What is the SMILES notation for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane?
The canonical SMILES for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane is C=CC(=C/CN(Cc1ccc(C(=O)N/C(=N/N)NN)cc1)/C(=N/C)Nc1ccc(OC(F)(F)F)cc1)/C=C(\C)C(F)(F)F.CC.CC.
What is the InChIKey of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane?
The InChIKey is MCTPIMNFPNLDNP-XCHPAYMOSA-N. The full InChI is InChI=1S/C27H30F6N8O2.2C2H6/c1-4-18(15-17(2)26(28,29)30)13-14-41(16-19-5-7-20(8-6-19)23(42)38-24(39-34)40-35)25(36-3)37-21-9-11-22(12-10-21)43-27(31,32)33;2*1-2/h4-13,15H,1,14,16,34-35H2,2-3H3,(H,36,37)(H2,38,39,40,42);2*1-2H3/b17-15+,18-13-;;.
What are the key properties of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane?
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane has a molecular weight of 672.72 g/mol, XLogP of 6.58, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[[(2Z,4E)-3-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-[N'-methyl-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]amino]methyl]benzamide;ethane is sourced from PubChem (CID 143077369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).