4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide

C26H23F4N7O — CID 143471387

IUPAC4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide
SMILESC=C/N=C(/N=C(/c1ccc(C(N)=O)cc1)C(C)F)N/N=C/c1ccc(Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H23F4N7O/c1-3-32-25(36-23(16(2)27)17-7-9-18(10-8-17)24(31)38)37-34-15-21-11-12-22(14-33-21)35-20-6-4-5-19(13-20)26(28,29)30/h3-16,35H,1H2,2H3,(H2,31,38)(H,32,37)/b34-15+,36-23+
InChIKeyZLYZMRSRECFVRT-OVGIDLGYSA-N
MW525.51 g/mol
LogP5.21
Rot. Bonds8

About 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide

4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide (PubChem CID 143471387) has the molecular formula C26H23F4N7O and a molecular weight of 525.51 g/mol. Its IUPAC name is 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide
PubChem CID143471387
Molecular FormulaC26H23F4N7O
Molecular Weight525.51 g/mol
Exact Mass525.19
IUPAC Name4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide
SMILESC=C/N=C(/N=C(/c1ccc(C(N)=O)cc1)C(C)F)N/N=C/c1ccc(Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H23F4N7O/c1-3-32-25(36-23(16(2)27)17-7-9-18(10-8-17)24(31)38)37-34-15-21-11-12-22(14-33-21)35-20-6-4-5-19(13-20)26(28,29)30/h3-16,35H,1H2,2H3,(H2,31,38)(H,32,37)/b34-15+,36-23+
InChIKeyZLYZMRSRECFVRT-OVGIDLGYSA-N
XLogP5.21
TPSA117.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide?
The IUPAC name of 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide (CID 143471387) is 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide.
What is the SMILES notation for 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide?
The canonical SMILES for 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide is C=C/N=C(/N=C(/c1ccc(C(N)=O)cc1)C(C)F)N/N=C/c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide?
The InChIKey is ZLYZMRSRECFVRT-OVGIDLGYSA-N. The full InChI is InChI=1S/C26H23F4N7O/c1-3-32-25(36-23(16(2)27)17-7-9-18(10-8-17)24(31)38)37-34-15-21-11-12-22(14-33-21)35-20-6-4-5-19(13-20)26(28,29)30/h3-16,35H,1H2,2H3,(H2,31,38)(H,32,37)/b34-15+,36-23+.
What are the key properties of 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide?
4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide has a molecular weight of 525.51 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[N'-ethenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]carbamimidoyl]-C-(1-fluoroethyl)carbonimidoyl]benzamide is sourced from PubChem (CID 143471387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).