2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C27H29ClF3N3O4 — CID 173059706

About 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 173059706) has the molecular formula C27H29ClF3N3O4 and a molecular weight of 551.99 g/mol. Its IUPAC name is 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• PubChem CID: 173059706
• Molecular Formula: C27H29ClF3N3O4
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• SMILES: CC(=O)c1nc(-c2ccc(CC(CCO)c3c(C(N)=O)ccc(OC(C)C)c3Cl)cc2)cn1CC(F)(F)F
• InChI: InChI=1S/C27H29ClF3N3O4/c1-15(2)38-22-9-8-20(25(32)37)23(24(22)28)19(10-11-35)12-17-4-6-18(7-5-17)21-13-34(14-27(29,30)31)26(33-21)16(3)36/h4-9,13,15,19,35H,10-12,14H2,1-3H3,(H2,32,37)
• InChIKey: JNOJZLSMDPFFLG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The IUPAC name of 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 173059706) is 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

What is the SMILES notation for 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The canonical SMILES for 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(=O)c1nc(-c2ccc(CC(CCO)c3c(C(N)=O)ccc(OC(C)C)c3Cl)cc2)cn1CC(F)(F)F.

What is the InChIKey of 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The InChIKey is JNOJZLSMDPFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N3O4/c1-15(2)38-22-9-8-20(25(32)37)23(24(22)28)19(10-11-35)12-17-4-6-18(7-5-17)21-13-34(14-27(29,30)31)26(33-21)16(3)36/h4-9,13,15,19,35H,10-12,14H2,1-3H3,(H2,32,37).

What are the key properties of 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 551.99 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 173059706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).