3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide

C22H16F6N4O2 — CID 166951453

About 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide

3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide (PubChem CID 166951453) has the molecular formula C22H16F6N4O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide
• PubChem CID: 166951453
• Molecular Formula: C22H16F6N4O2
• Molecular Weight: 482.38 g/mol
• Exact Mass: 482.12
• IUPAC Name: 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide
• SMILES: O=C(Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12)C(CO)C(F)(F)F
• InChI: InChI=1S/C22H16F6N4O2/c23-21(24,25)14-2-4-15(5-3-14)32-10-13(8-30-32)12-1-6-18-16(7-12)19(9-29-18)31-20(34)17(11-33)22(26,27)28/h1-10,17,29,33H,11H2,(H,31,34)
• InChIKey: ASPDEUULUHWEBR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 82.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.38
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide?

The IUPAC name of 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide (CID 166951453) is 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide is O=C(Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12)C(CO)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide?

The InChIKey is ASPDEUULUHWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O2/c23-21(24,25)14-2-4-15(5-3-14)32-10-13(8-30-32)12-1-6-18-16(7-12)19(9-29-18)31-20(34)17(11-33)22(26,27)28/h1-10,17,29,33H,11H2,(H,31,34).

What are the key properties of 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide?

3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide has a molecular weight of 482.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide is sourced from PubChem (CID 166951453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).