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

C20H16Cl3F6N3OS — CID 87159220

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

N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide (PubChem CID 87159220) has the molecular formula C20H16Cl3F6N3OS and a molecular weight of 566.78 g/mol. Its IUPAC name is N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide
• PubChem CID: 87159220
• Molecular Formula: C20H16Cl3F6N3OS
• Molecular Weight: 566.78 g/mol
• Exact Mass: 565.00
• IUPAC Name: N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1sc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C20H16Cl3F6N3OS/c21-11-5-10(6-12(22)14(11)23)18(20(27,28)29)3-4-32(8-18)17-31-15(19(24,25)26)13(34-17)7-30-16(33)9-1-2-9/h5-6,9H,1-4,7-8H2,(H,30,33)
• InChIKey: INIGRYDOIODGRG-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 45.23 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	566.78
LogP ≤ 5	6.86
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)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide (CID 87159220) is N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide is O=C(NCc1sc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)nc1C(F)(F)F)C1CC1.

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

The InChIKey is INIGRYDOIODGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3F6N3OS/c21-11-5-10(6-12(22)14(11)23)18(20(27,28)29)3-4-32(8-18)17-31-15(19(24,25)26)13(34-17)7-30-16(33)9-1-2-9/h5-6,9H,1-4,7-8H2,(H,30,33).

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

N-[[2-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide has a molecular weight of 566.78 g/mol, XLogP of 6.86, 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)-1,3-thiazol-5-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 87159220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).