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

C22H23F3N4O — CID 137161607

IUPAC1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H23F3N4O/c1-14(30)29-12-11-20(27-2)19(13-29)21(26)28-18-9-5-16(6-10-18)15-3-7-17(8-4-15)22(23,24)25/h3-10,27H,11-13H2,1-2H3,(H2,26,28)
InChIKeyGLNUAXIHXCHSHF-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.09
Rot. Bonds4

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

1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161607) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161607
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H23F3N4O/c1-14(30)29-12-11-20(27-2)19(13-29)21(26)28-18-9-5-16(6-10-18)15-3-7-17(8-4-15)22(23,24)25/h3-10,27H,11-13H2,1-2H3,(H2,26,28)
InChIKeyGLNUAXIHXCHSHF-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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Related Compounds

N-((4-(methylamino)phenyl)(p-tolyl)methyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903951
4-amino-5-[(E)-[4-(4-fluorophenyl)phenyl]azo]-6-(hexylamino)-1-methyl-pyrimidin-2-one
CID 136354443
N-[1-[4-(2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
CID 24861727
2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]acetamide
CID 60084961
2-[6-[3-amino-5-(difluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]acetamide
CID 60085082
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581631
N-[3,3-bis(4-aminophenyl)propyl]trifluoroacetamide
CID 86587309
4-amino-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-6-methylimino-3-(2-methylpropyl)-2-oxo-N-phenylpyrimidine-5-carboximidamide
CID 117660260
1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373065
1-acetyl-N'-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373496
1-acetyl-4-amino-N'-[2-fluoro-4-(2-iminoethanimidoyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373747
1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432427

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161607) is 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is GLNUAXIHXCHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-14(30)29-12-11-20(27-2)19(13-29)21(26)28-18-9-5-16(6-10-18)15-3-7-17(8-4-15)22(23,24)25/h3-10,27H,11-13H2,1-2H3,(H2,26,28).
What are the key properties of 1-acetyl-4-(methylamino)-N'-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(methylamino)-N'-[4-[4-(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-[4-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).