N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C33H33Cl2F3N4O2 — CID 146305735

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
InChIInChI=1S/C23H22ClF3O2.C10H11ClN4/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h4-12,18,20H,13H2,1-3H3;3-5H,6H2,1-2H3/b19-12-;14-8+
InChIKeySFVJCBOVDIDRNV-CGYAUEDSSA-N
MW645.55 g/mol
LogP8.73
Rot. Bonds7

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 146305735) has the molecular formula C33H33Cl2F3N4O2 and a molecular weight of 645.55 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID146305735
Molecular FormulaC33H33Cl2F3N4O2
Molecular Weight645.55 g/mol
Exact Mass644.19
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
InChIInChI=1S/C23H22ClF3O2.C10H11ClN4/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h4-12,18,20H,13H2,1-3H3;3-5H,6H2,1-2H3/b19-12-;14-8+
InChIKeySFVJCBOVDIDRNV-CGYAUEDSSA-N
XLogP8.73
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.55
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 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 N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 146305735) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SFVJCBOVDIDRNV-CGYAUEDSSA-N. The full InChI is InChI=1S/C23H22ClF3O2.C10H11ClN4/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h4-12,18,20H,13H2,1-3H3;3-5H,6H2,1-2H3/b19-12-;14-8+.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 645.55 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 146305735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).