5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide

C32H28Cl2F2N4OS — CID 159185656

About 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide

5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide (PubChem CID 159185656) has the molecular formula C32H28Cl2F2N4OS and a molecular weight of 625.57 g/mol. Its IUPAC name is 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide
• PubChem CID: 159185656
• Molecular Formula: C32H28Cl2F2N4OS
• Molecular Weight: 625.57 g/mol
• Exact Mass: 624.13
• IUPAC Name: 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide
• SMILES: CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(F)c(C(=O)NCCC3=CCC=N3)c2)n1-c1ccc(F)cc1
• InChI: InChI=1S/C32H28Cl2F2N4OS/c1-32(2,21-6-11-26(33)27(34)17-21)29-18-39-31(40(29)24-9-7-22(35)8-10-24)42-19-20-5-12-28(36)25(16-20)30(41)38-15-13-23-4-3-14-37-23/h4-12,14,16-18H,3,13,15,19H2,1-2H3,(H,38,41)
• InChIKey: KNLMNMPETHSYAA-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide?

The IUPAC name of 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide (CID 159185656) is 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide.

What is the SMILES notation for 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide?

The canonical SMILES for 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide is CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(F)c(C(=O)NCCC3=CCC=N3)c2)n1-c1ccc(F)cc1.

What is the InChIKey of 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide?

The InChIKey is KNLMNMPETHSYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F2N4OS/c1-32(2,21-6-11-26(33)27(34)17-21)29-18-39-31(40(29)24-9-7-22(35)8-10-24)42-19-20-5-12-28(36)25(16-20)30(41)38-15-13-23-4-3-14-37-23/h4-12,14,16-18H,3,13,15,19H2,1-2H3,(H,38,41).

What are the key properties of 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide?

5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide has a molecular weight of 625.57 g/mol, XLogP of 8.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluoro-N-[2-(3H-pyrrol-5-yl)ethyl]benzamide is sourced from PubChem (CID 159185656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).