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

C20H17Cl3F6N4O — CID 45378076

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

N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide (PubChem CID 45378076) has the molecular formula C20H17Cl3F6N4O and a molecular weight of 549.73 g/mol. Its IUPAC name is N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide
• PubChem CID: 45378076
• Molecular Formula: C20H17Cl3F6N4O
• Molecular Weight: 549.73 g/mol
• Exact Mass: 548.04
• IUPAC Name: N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide
• SMILES: CCC(=O)NCc1cnc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F
• InChI: InChI=1S/C20H17Cl3F6N4O/c1-2-14(34)30-7-10-8-31-17(32-16(10)19(24,25)26)33-4-3-18(9-33,20(27,28)29)11-5-12(21)15(23)13(22)6-11/h5-6,8H,2-4,7,9H2,1H3,(H,30,34)
• InChIKey: GVLRDPXJOZDCSL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	6.19
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]propanamide?

The IUPAC name of N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide (CID 45378076) is N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide.

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

The canonical SMILES for N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide is CCC(=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]propanamide?

The InChIKey is GVLRDPXJOZDCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F6N4O/c1-2-14(34)30-7-10-8-31-17(32-16(10)19(24,25)26)33-4-3-18(9-33,20(27,28)29)11-5-12(21)15(23)13(22)6-11/h5-6,8H,2-4,7,9H2,1H3,(H,30,34).

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

N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]propanamide has a molecular weight of 549.73 g/mol, XLogP of 6.19, 5 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]propanamide is sourced from PubChem (CID 45378076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).