4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C27H25F3N6O2 — CID 59690580

IUPAC4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccccc2OC(F)(F)F)C(c2ccccc2)C1
InChIInChI=1S/C27H25F3N6O2/c1-19-9-5-6-12-21(19)33-25(32-18-31)35-15-16-36(23(17-35)20-10-3-2-4-11-20)26(37)34-22-13-7-8-14-24(22)38-27(28,29)30/h2-14,23H,15-17H2,1H3,(H,32,33)(H,34,37)
InChIKeyCPKBOBMVAIXZKR-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.54
Rot. Bonds4

About 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 59690580) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID59690580
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccccc2OC(F)(F)F)C(c2ccccc2)C1
InChIInChI=1S/C27H25F3N6O2/c1-19-9-5-6-12-21(19)33-25(32-18-31)35-15-16-36(23(17-35)20-10-3-2-4-11-20)26(37)34-22-13-7-8-14-24(22)38-27(28,29)30/h2-14,23H,15-17H2,1H3,(H,32,33)(H,34,37)
InChIKeyCPKBOBMVAIXZKR-UHFFFAOYSA-N
XLogP5.54
TPSA92.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 59690580) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccccc2OC(F)(F)F)C(c2ccccc2)C1.
What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is CPKBOBMVAIXZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-19-9-5-6-12-21(19)33-25(32-18-31)35-15-16-36(23(17-35)20-10-3-2-4-11-20)26(37)34-22-13-7-8-14-24(22)38-27(28,29)30/h2-14,23H,15-17H2,1H3,(H,32,33)(H,34,37).
What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 59690580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).