(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C26H24Cl2F7N5O4 — CID 135508178

IUPAC(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C17H14ClF7O2.C9H10ClN5O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h4,8,10H,5H2,1-3H3;1-2,5H,3-4,6H2,(H,11,13)/b9-4-;/t8-,10-;/m1./s1
InChIKeyUWBYQEKCHRBOKB-WHXSUCKTSA-N
MW674.40 g/mol
LogP6.24
Rot. Bonds7

About (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 135508178) has the molecular formula C26H24Cl2F7N5O4 and a molecular weight of 674.40 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID135508178
Molecular FormulaC26H24Cl2F7N5O4
Molecular Weight674.40 g/mol
Exact Mass673.11
IUPAC Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C17H14ClF7O2.C9H10ClN5O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h4,8,10H,5H2,1-3H3;1-2,5H,3-4,6H2,(H,11,13)/b9-4-;/t8-,10-;/m1./s1
InChIKeyUWBYQEKCHRBOKB-WHXSUCKTSA-N
XLogP6.24
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.40
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 135508178) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UWBYQEKCHRBOKB-WHXSUCKTSA-N. The full InChI is InChI=1S/C17H14ClF7O2.C9H10ClN5O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h4,8,10H,5H2,1-3H3;1-2,5H,3-4,6H2,(H,11,13)/b9-4-;/t8-,10-;/m1./s1.
What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 674.40 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 135508178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).