1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

C22H23F3N4O — CID 137161636

IUPAC1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H23F3N4O/c1-14(30)29-11-10-20(27-2)19(13-29)21(26)28-18-8-6-15(7-9-18)16-4-3-5-17(12-16)22(23,24)25/h3-9,12,27H,10-11,13H2,1-2H3,(H2,26,28)
InChIKeyOECXSEKDKMBMSF-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.09
Rot. Bonds4

About 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161636) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161636
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H23F3N4O/c1-14(30)29-11-10-20(27-2)19(13-29)21(26)28-18-8-6-15(7-9-18)16-4-3-5-17(12-16)22(23,24)25/h3-9,12,27H,10-11,13H2,1-2H3,(H2,26,28)
InChIKeyOECXSEKDKMBMSF-UHFFFAOYSA-N
XLogP4.09
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161636) is 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is OECXSEKDKMBMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-14(30)29-11-10-20(27-2)19(13-29)21(26)28-18-8-6-15(7-9-18)16-4-3-5-17(12-16)22(23,24)25/h3-9,12,27H,10-11,13H2,1-2H3,(H2,26,28).
What are the key properties of 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 416.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(methylamino)-N'-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).