N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C33H33Cl2F3N4O2 — CID 11527498

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.Cc1cc(-c2ccccc2)ccc1COC(=O)[C@H]1[C@@H](/C=C(/Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C23H22ClF3O2.C10H11ClN4/c1-14-11-16(15-7-5-4-6-8-15)9-10-17(14)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+/t18-,20-;/m1./s1
InChIKeyHXZCIGLDEQFGMB-FYNQQAOCSA-N
MW645.55 g/mol
LogP8.73
Rot. Bonds7

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 11527498) 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;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-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;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID11527498
Molecular FormulaC33H33Cl2F3N4O2
Molecular Weight645.55 g/mol
Exact Mass644.19
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.Cc1cc(-c2ccccc2)ccc1COC(=O)[C@H]1[C@@H](/C=C(/Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C23H22ClF3O2.C10H11ClN4/c1-14-11-16(15-7-5-4-6-8-15)9-10-17(14)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+/t18-,20-;/m1./s1
InChIKeyHXZCIGLDEQFGMB-FYNQQAOCSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-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;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 11527498) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-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;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-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;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.Cc1cc(-c2ccccc2)ccc1COC(=O)[C@H]1[C@@H](/C=C(/Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HXZCIGLDEQFGMB-FYNQQAOCSA-N. The full InChI is InChI=1S/C23H22ClF3O2.C10H11ClN4/c1-14-11-16(15-7-5-4-6-8-15)9-10-17(14)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+/t18-,20-;/m1./s1.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-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;trans-(2-methyl-4-phenylphenyl)methyl (1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11527498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).