tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate

C30H38F2N4O5 — CID 155727696

About tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate (PubChem CID 155727696) has the molecular formula C30H38F2N4O5 and a molecular weight of 572.65 g/mol. Its IUPAC name is tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate
• PubChem CID: 155727696
• Molecular Formula: C30H38F2N4O5
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.28
• IUPAC Name: tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate
• SMILES: C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NC3CC3)c(OC(F)F)c2)[nH]1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H38F2N4O5/c1-6-7-19(18-10-12-36(13-11-18)29(38)41-30(2,3)4)16-25-33-17-22(35-25)20-14-23(39-5)26(24(15-20)40-28(31)32)27(37)34-21-8-9-21/h6-7,14-18,21,28H,8-13H2,1-5H3,(H,33,35)(H,34,37)/b7-6-,19-16+
• InChIKey: PIBQFJIGUGMESX-ZTNUAMBUSA-N
• XLogP: 6.19
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate (CID 155727696) is tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate is C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NC3CC3)c(OC(F)F)c2)[nH]1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate?

The InChIKey is PIBQFJIGUGMESX-ZTNUAMBUSA-N. The full InChI is InChI=1S/C30H38F2N4O5/c1-6-7-19(18-10-12-36(13-11-18)29(38)41-30(2,3)4)16-25-33-17-22(35-25)20-14-23(39-5)26(24(15-20)40-28(31)32)27(37)34-21-8-9-21/h6-7,14-18,21,28H,8-13H2,1-5H3,(H,33,35)(H,34,37)/b7-6-,19-16+.

What are the key properties of tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate has a molecular weight of 572.65 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155727696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).