N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide

C24H22F9N3O2 — CID 90754322

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 90754322) has the molecular formula C24H22F9N3O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
• PubChem CID: 90754322
• Molecular Formula: C24H22F9N3O2
• Molecular Weight: 555.44 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
• SMILES: O=C(CN1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H22F9N3O2/c25-22(26,27)17-3-1-2-15(8-17)14-38-35-20-4-6-36(7-5-20)13-21(37)34-12-16-9-18(23(28,29)30)11-19(10-16)24(31,32)33/h1-4,8-11,35H,5-7,12-14H2,(H,34,37)
• InChIKey: HPONBJITUQPSET-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 90754322) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide is O=C(CN1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The InChIKey is HPONBJITUQPSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F9N3O2/c25-22(26,27)17-3-1-2-15(8-17)14-38-35-20-4-6-36(7-5-20)13-21(37)34-12-16-9-18(23(28,29)30)11-19(10-16)24(31,32)33/h1-4,8-11,35H,5-7,12-14H2,(H,34,37).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 555.44 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 90754322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).