4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide

C23H19BrF6N2OS — CID 88943109

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide (PubChem CID 88943109) has the molecular formula C23H19BrF6N2OS and a molecular weight of 565.38 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
• PubChem CID: 88943109
• Molecular Formula: C23H19BrF6N2OS
• Molecular Weight: 565.38 g/mol
• Exact Mass: 564.03
• IUPAC Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
• SMILES: CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN=C(c2ccc(C(=O)NC3CSC3)c(Br)c2)C1
• InChI: InChI=1S/C23H19BrF6N2OS/c1-21(13-5-14(22(25,26)27)7-15(6-13)23(28,29)30)8-19(31-11-21)12-2-3-17(18(24)4-12)20(33)32-16-9-34-10-16/h2-7,16H,8-11H2,1H3,(H,32,33)
• InChIKey: GTVWQURERIGLFZ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide (CID 88943109) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide.

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

The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide is CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN=C(c2ccc(C(=O)NC3CSC3)c(Br)c2)C1.

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

The InChIKey is GTVWQURERIGLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF6N2OS/c1-21(13-5-14(22(25,26)27)7-15(6-13)23(28,29)30)8-19(31-11-21)12-2-3-17(18(24)4-12)20(33)32-16-9-34-10-16/h2-7,16H,8-11H2,1H3,(H,32,33).

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

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide has a molecular weight of 565.38 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 88943109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).