1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H16F7N7O — CID 23646195

IUPAC1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2F)c1
InChIInChI=1S/C26H16F7N7O/c27-17-10-15(39-12-36-19-9-14(25(28,29)30)4-7-20(19)39)5-6-18(17)37-24(41)21-11-22(26(31,32)33)38-40(21)16-3-1-2-13(8-16)23(34)35/h1-12H,(H3,34,35)(H,37,41)
InChIKeyLBFYGRDPTBUEKV-UHFFFAOYSA-N
MW575.45 g/mol
LogP5.92
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646195) has the molecular formula C26H16F7N7O and a molecular weight of 575.45 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23646195
Molecular FormulaC26H16F7N7O
Molecular Weight575.45 g/mol
Exact Mass575.13
IUPAC Name1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2F)c1
InChIInChI=1S/C26H16F7N7O/c27-17-10-15(39-12-36-19-9-14(25(28,29)30)4-7-20(19)39)5-6-18(17)37-24(41)21-11-22(26(31,32)33)38-40(21)16-3-1-2-13(8-16)23(34)35/h1-12H,(H3,34,35)(H,37,41)
InChIKeyLBFYGRDPTBUEKV-UHFFFAOYSA-N
XLogP5.92
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.45
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646195) is 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2F)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LBFYGRDPTBUEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F7N7O/c27-17-10-15(39-12-36-19-9-14(25(28,29)30)4-7-20(19)39)5-6-18(17)37-24(41)21-11-22(26(31,32)33)38-40(21)16-3-1-2-13(8-16)23(34)35/h1-12H,(H3,34,35)(H,37,41).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 575.45 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).