[2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H23ClF3N5O — CID 137317177

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC/N=C(/C1=C(NC)CN(C(=O)c2cccc(C(F)(F)F)c2Cl)C(C)C1)c1ccn[nH]1
InChIInChI=1S/C21H23ClF3N5O/c1-4-27-19(16-8-9-28-29-16)14-10-12(2)30(11-17(14)26-3)20(31)13-6-5-7-15(18(13)22)21(23,24)25/h5-9,12,26H,4,10-11H2,1-3H3,(H,28,29)/b27-19-
InChIKeyVIYATWGJKRDMJV-DIBXZPPDSA-N
MW453.90 g/mol
LogP4.30
Rot. Bonds5

About [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 137317177) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID137317177
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC/N=C(/C1=C(NC)CN(C(=O)c2cccc(C(F)(F)F)c2Cl)C(C)C1)c1ccn[nH]1
InChIInChI=1S/C21H23ClF3N5O/c1-4-27-19(16-8-9-28-29-16)14-10-12(2)30(11-17(14)26-3)20(31)13-6-5-7-15(18(13)22)21(23,24)25/h5-9,12,26H,4,10-11H2,1-3H3,(H,28,29)/b27-19-
InChIKeyVIYATWGJKRDMJV-DIBXZPPDSA-N
XLogP4.30
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 137317177) is [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC/N=C(/C1=C(NC)CN(C(=O)c2cccc(C(F)(F)F)c2Cl)C(C)C1)c1ccn[nH]1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is VIYATWGJKRDMJV-DIBXZPPDSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c1-4-27-19(16-8-9-28-29-16)14-10-12(2)30(11-17(14)26-3)20(31)13-6-5-7-15(18(13)22)21(23,24)25/h5-9,12,26H,4,10-11H2,1-3H3,(H,28,29)/b27-19-.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 453.90 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 137317177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).