4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide

C28H27F2N7O — CID 59690660

IUPAC4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESN#CN/C(=N\c1cccc2c1CCNC2)N1CCN(C(=O)Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C28H27F2N7O/c29-23-10-9-21(15-24(23)30)34-28(38)37-14-13-36(17-26(37)19-5-2-1-3-6-19)27(33-18-31)35-25-8-4-7-20-16-32-12-11-22(20)25/h1-10,15,26,32H,11-14,16-17H2,(H,33,35)(H,34,38)
InChIKeyLTGIXUVBRFLPFV-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.26
Rot. Bonds3

About 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide

4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 59690660) has the molecular formula C28H27F2N7O and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID59690660
Molecular FormulaC28H27F2N7O
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESN#CN/C(=N\c1cccc2c1CCNC2)N1CCN(C(=O)Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C28H27F2N7O/c29-23-10-9-21(15-24(23)30)34-28(38)37-14-13-36(17-26(37)19-5-2-1-3-6-19)27(33-18-31)35-25-8-4-7-20-16-32-12-11-22(20)25/h1-10,15,26,32H,11-14,16-17H2,(H,33,35)(H,34,38)
InChIKeyLTGIXUVBRFLPFV-UHFFFAOYSA-N
XLogP4.26
TPSA95.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.26
H-Bond Donors ≤ 53
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'}

Analyze 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide (CID 59690660) is 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide is N#CN/C(=N\c1cccc2c1CCNC2)N1CCN(C(=O)Nc2ccc(F)c(F)c2)C(c2ccccc2)C1.
What is the InChIKey of 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is LTGIXUVBRFLPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O/c29-23-10-9-21(15-24(23)30)34-28(38)37-14-13-36(17-26(37)19-5-2-1-3-6-19)27(33-18-31)35-25-8-4-7-20-16-32-12-11-22(20)25/h1-10,15,26,32H,11-14,16-17H2,(H,33,35)(H,34,38).
What are the key properties of 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).