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

C19H23F3N4O — CID 139398938

IUPAC1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H23F3N4O/c1-12(27)26-8-7-17(24-10-13-5-6-13)16(11-26)18(23)25-15-4-2-3-14(9-15)19(20,21)22/h2-4,9,13,24H,5-8,10-11H2,1H3,(H2,23,25)
InChIKeyUNDNBORCUSMXRR-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.20
Rot. Bonds5

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

1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139398938) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID139398938
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H23F3N4O/c1-12(27)26-8-7-17(24-10-13-5-6-13)16(11-26)18(23)25-15-4-2-3-14(9-15)19(20,21)22/h2-4,9,13,24H,5-8,10-11H2,1H3,(H2,23,25)
InChIKeyUNDNBORCUSMXRR-UHFFFAOYSA-N
XLogP3.20
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.20
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-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139398938) is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is UNDNBORCUSMXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-12(27)26-8-7-17(24-10-13-5-6-13)16(11-26)18(23)25-15-4-2-3-14(9-15)19(20,21)22/h2-4,9,13,24H,5-8,10-11H2,1H3,(H2,23,25).
What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 380.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139398938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).