2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid

C23H14F12N2O3 — CID 58270961

About 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 58270961) has the molecular formula C23H14F12N2O3 and a molecular weight of 594.35 g/mol. Its IUPAC name is 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid
• PubChem CID: 58270961
• Molecular Formula: C23H14F12N2O3
• Molecular Weight: 594.35 g/mol
• Exact Mass: 594.08
• IUPAC Name: 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid
• SMILES: O=C(O)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
• InChI: InChI=1S/C23H14F12N2O3/c24-20(25,26)12-4-11(5-13(6-12)21(27,28)29)19(23(33,34)35)7-16(37-9-19)10-1-2-14(15(3-10)22(30,31)32)18(40)36-8-17(38)39/h1-6H,7-9H2,(H,36,40)(H,38,39)
• InChIKey: HNIFUUWVUUBDEH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.35
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid (CID 58270961) is 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid is O=C(O)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.

What is the InChIKey of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?

The InChIKey is HNIFUUWVUUBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F12N2O3/c24-20(25,26)12-4-11(5-13(6-12)21(27,28)29)19(23(33,34)35)7-16(37-9-19)10-1-2-14(15(3-10)22(30,31)32)18(40)36-8-17(38)39/h1-6H,7-9H2,(H,36,40)(H,38,39).

What are the key properties of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?

2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 594.35 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 58270961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).