3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide

C23H17F9N4O — CID 123797193

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide

3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (PubChem CID 123797193) has the molecular formula C23H17F9N4O and a molecular weight of 536.40 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
• PubChem CID: 123797193
• Molecular Formula: C23H17F9N4O
• Molecular Weight: 536.40 g/mol
• Exact Mass: 536.13
• IUPAC Name: 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
• SMILES: CC1CC=CN(C=C(C(N)=O)c2ccnc(C(F)(F)F)c2)N=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H17F9N4O/c1-12-3-2-6-36(11-17(20(33)37)13-4-5-34-18(9-13)23(30,31)32)35-19(12)14-7-15(21(24,25)26)10-16(8-14)22(27,28)29/h2,4-12H,3H2,1H3,(H2,33,37)
• InChIKey: IDCOTJQNXVVYID-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 71.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.40
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?

The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (CID 123797193) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.

What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?

The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is CC1CC=CN(C=C(C(N)=O)c2ccnc(C(F)(F)F)c2)N=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?

The InChIKey is IDCOTJQNXVVYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F9N4O/c1-12-3-2-6-36(11-17(20(33)37)13-4-5-34-18(9-13)23(30,31)32)35-19(12)14-7-15(21(24,25)26)10-16(8-14)22(27,28)29/h2,4-12H,3H2,1H3,(H2,33,37).

What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?

3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide has a molecular weight of 536.40 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 123797193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).