[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone

C35H41Cl2F3N4O3 — CID 87843281

About [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone (PubChem CID 87843281) has the molecular formula C35H41Cl2F3N4O3 and a molecular weight of 693.64 g/mol. Its IUPAC name is [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
• PubChem CID: 87843281
• Molecular Formula: C35H41Cl2F3N4O3
• Molecular Weight: 693.64 g/mol
• Exact Mass: 692.25
• IUPAC Name: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1(C(=O)N2CCN(CC(O)C(F)(F)F)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C35H41Cl2F3N4O3/c1-5-47-28-20-24(33(2,3)4)10-15-27(28)34(32(46)44-18-16-43(17-19-44)21-29(45)35(38,39)40)41-30(22-6-11-25(36)12-7-22)31(42-34)23-8-13-26(37)14-9-23/h6-15,20,29-31,41-42,45H,5,16-19,21H2,1-4H3/t29?,30-,31+,34?
• InChIKey: DAJQHOMHQIMEAY-FMZFDDNOSA-N
• XLogP: 6.59
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.64
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone (CID 87843281) is [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone is CCOc1cc(C(C)(C)C)ccc1C1(C(=O)N2CCN(CC(O)C(F)(F)F)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.

What is the InChIKey of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?

The InChIKey is DAJQHOMHQIMEAY-FMZFDDNOSA-N. The full InChI is InChI=1S/C35H41Cl2F3N4O3/c1-5-47-28-20-24(33(2,3)4)10-15-27(28)34(32(46)44-18-16-43(17-19-44)21-29(45)35(38,39)40)41-30(22-6-11-25(36)12-7-22)31(42-34)23-8-13-26(37)14-9-23/h6-15,20,29-31,41-42,45H,5,16-19,21H2,1-4H3/t29?,30-,31+,34?.

What are the key properties of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone has a molecular weight of 693.64 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87843281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).