N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide

C24H21F6N7O — CID 134250148

About N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide

N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide (PubChem CID 134250148) has the molecular formula C24H21F6N7O and a molecular weight of 537.47 g/mol. Its IUPAC name is N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide
• PubChem CID: 134250148
• Molecular Formula: C24H21F6N7O
• Molecular Weight: 537.47 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide
• SMILES: C=NC1=C(/C(=N/C)Nc2ccc(NC(=O)CC(F)(F)F)cn2)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C24H21F6N7O/c1-32-19-13-37(16-5-3-14(11-31)18(9-16)24(28,29)30)8-7-17(19)22(33-2)36-20-6-4-15(12-34-20)35-21(38)10-23(25,26)27/h3-6,9,12H,1,7-8,10,13H2,2H3,(H,35,38)(H,33,34,36)
• InChIKey: NLSMEAJKTATJFW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 105.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide (CID 134250148) is N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide is C=NC1=C(/C(=N/C)Nc2ccc(NC(=O)CC(F)(F)F)cn2)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1.

What is the InChIKey of N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

The InChIKey is NLSMEAJKTATJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N7O/c1-32-19-13-37(16-5-3-14(11-31)18(9-16)24(28,29)30)8-7-17(19)22(33-2)36-20-6-4-15(12-34-20)35-21(38)10-23(25,26)27/h3-6,9,12H,1,7-8,10,13H2,2H3,(H,35,38)(H,33,34,36).

What are the key properties of N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide has a molecular weight of 537.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[C-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]-N-methylcarbonimidoyl]amino]-3-pyridinyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134250148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).