4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide

C30H30ClF2N3O2S — CID 91038210

About 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide

4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide (PubChem CID 91038210) has the molecular formula C30H30ClF2N3O2S and a molecular weight of 570.11 g/mol. Its IUPAC name is 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide
• PubChem CID: 91038210
• Molecular Formula: C30H30ClF2N3O2S
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.17
• IUPAC Name: 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1
• InChI: InChI=1S/C30H30ClF2N3O2S/c1-5-14-34-28(37)19-6-7-20(25(33)15-19)18-39-29-35-17-27(36(29)23-11-9-22(32)10-12-23)30(2,3)21-8-13-24(31)26(16-21)38-4/h6-13,15-17H,5,14,18H2,1-4H3,(H,34,37)
• InChIKey: ISEJTEPDAWTEBB-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide?

The IUPAC name of 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide (CID 91038210) is 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide.

What is the SMILES notation for 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide?

The canonical SMILES for 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide is CCCNC(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1.

What is the InChIKey of 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide?

The InChIKey is ISEJTEPDAWTEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O2S/c1-5-14-34-28(37)19-6-7-20(25(33)15-19)18-39-29-35-17-27(36(29)23-11-9-22(32)10-12-23)30(2,3)21-8-13-24(31)26(16-21)38-4/h6-13,15-17H,5,14,18H2,1-4H3,(H,34,37).

What are the key properties of 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide?

4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide has a molecular weight of 570.11 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide is sourced from PubChem (CID 91038210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).