N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide

C19H15Cl3F6N4O — CID 59453371

About N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide

N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide (PubChem CID 59453371) has the molecular formula C19H15Cl3F6N4O and a molecular weight of 535.70 g/mol. Its IUPAC name is N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
• PubChem CID: 59453371
• Molecular Formula: C19H15Cl3F6N4O
• Molecular Weight: 535.70 g/mol
• Exact Mass: 534.02
• IUPAC Name: N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCc1cnc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F
• InChI: InChI=1S/C19H15Cl3F6N4O/c1-9(33)29-6-10-7-30-16(31-15(10)18(23,24)25)32-3-2-17(8-32,19(26,27)28)11-4-12(20)14(22)13(21)5-11/h4-5,7H,2-3,6,8H2,1H3,(H,29,33)
• InChIKey: LLUNUUQVKCGLPN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide (CID 59453371) is N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide is CC(=O)NCc1cnc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F.

What is the InChIKey of N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?

The InChIKey is LLUNUUQVKCGLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3F6N4O/c1-9(33)29-6-10-7-30-16(31-15(10)18(23,24)25)32-3-2-17(8-32,19(26,27)28)11-4-12(20)14(22)13(21)5-11/h4-5,7H,2-3,6,8H2,1H3,(H,29,33).

What are the key properties of N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide?

N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide has a molecular weight of 535.70 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59453371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).