2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

C24H24F6N4O3 — CID 164549870

About 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549870) has the molecular formula C24H24F6N4O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 164549870
• Molecular Formula: C24H24F6N4O3
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
• SMILES: CC(C)n1c(CCCn2cncc2C(F)(F)F)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
• InChI: InChI=1S/C24H24F6N4O3/c1-14(2)34-16(4-3-9-33-13-31-12-20(33)24(28,29)30)6-8-19(34)22(37)32-18-10-15(11-21(35)36)5-7-17(18)23(25,26)27/h5-8,10,12-14H,3-4,9,11H2,1-2H3,(H,32,37)(H,35,36)
• InChIKey: YTWBBTGECNVTKN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549870) is 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is CC(C)n1c(CCCn2cncc2C(F)(F)F)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F.

What is the InChIKey of 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is YTWBBTGECNVTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O3/c1-14(2)34-16(4-3-9-33-13-31-12-20(33)24(28,29)30)6-8-19(34)22(37)32-18-10-15(11-21(35)36)5-7-17(18)23(25,26)27/h5-8,10,12-14H,3-4,9,11H2,1-2H3,(H,32,37)(H,35,36).

What are the key properties of 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 530.47 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).