4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide

C26H19F12N3O2S — CID 58270990

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 58270990) has the molecular formula C26H19F12N3O2S and a molecular weight of 665.50 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 58270990
• Molecular Formula: C26H19F12N3O2S
• Molecular Weight: 665.50 g/mol
• Exact Mass: 665.10
• IUPAC Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F)NC1CSC1
• InChI: InChI=1S/C26H19F12N3O2S/c27-23(28,29)14-4-13(5-15(6-14)24(30,31)32)22(26(36,37)38)7-19(40-11-22)12-1-2-17(18(3-12)25(33,34)35)21(43)39-8-20(42)41-16-9-44-10-16/h1-6,16H,7-11H2,(H,39,43)(H,41,42)
• InChIKey: ANRIXJULXCQGPV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.50
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide (CID 58270990) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide is O=C(CNC(=O)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F)NC1CSC1.

What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is ANRIXJULXCQGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F12N3O2S/c27-23(28,29)14-4-13(5-15(6-14)24(30,31)32)22(26(36,37)38)7-19(40-11-22)12-1-2-17(18(3-12)25(33,34)35)21(43)39-8-20(42)41-16-9-44-10-16/h1-6,16H,7-11H2,(H,39,43)(H,41,42).

What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 665.50 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58270990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).