N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline

C19H19ClF3N5O2S — CID 123284899

IUPACN-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline
SMILESCc1cccc(C)c1N/N=C(\C1=NCCN1Cc1ccc(Cl)nc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H19ClF3N5O2S/c1-12-4-3-5-13(2)16(12)26-27-18(31(29,30)19(21,22)23)17-24-8-9-28(17)11-14-6-7-15(20)25-10-14/h3-7,10,26H,8-9,11H2,1-2H3/b27-18+
InChIKeyJGXTXCJTPZVION-OVVQPSECSA-N
MW473.91 g/mol
LogP3.93
Rot. Bonds5

About N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline

N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline (PubChem CID 123284899) has the molecular formula C19H19ClF3N5O2S and a molecular weight of 473.91 g/mol. Its IUPAC name is N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline.

Molecular Properties

Compound NameN-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline
PubChem CID123284899
Molecular FormulaC19H19ClF3N5O2S
Molecular Weight473.91 g/mol
Exact Mass473.09
IUPAC NameN-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline
SMILESCc1cccc(C)c1N/N=C(\C1=NCCN1Cc1ccc(Cl)nc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H19ClF3N5O2S/c1-12-4-3-5-13(2)16(12)26-27-18(31(29,30)19(21,22)23)17-24-8-9-28(17)11-14-6-7-15(20)25-10-14/h3-7,10,26H,8-9,11H2,1-2H3/b27-18+
InChIKeyJGXTXCJTPZVION-OVVQPSECSA-N
XLogP3.93
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline?
The IUPAC name of N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline (CID 123284899) is N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline.
What is the SMILES notation for N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline?
The canonical SMILES for N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline is Cc1cccc(C)c1N/N=C(\C1=NCCN1Cc1ccc(Cl)nc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline?
The InChIKey is JGXTXCJTPZVION-OVVQPSECSA-N. The full InChI is InChI=1S/C19H19ClF3N5O2S/c1-12-4-3-5-13(2)16(12)26-27-18(31(29,30)19(21,22)23)17-24-8-9-28(17)11-14-6-7-15(20)25-10-14/h3-7,10,26H,8-9,11H2,1-2H3/b27-18+.
What are the key properties of N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline?
N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline has a molecular weight of 473.91 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline is sourced from PubChem (CID 123284899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).