1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate

C28H27ClF2N4O7 — CID 58810428

About 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate

1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (PubChem CID 58810428) has the molecular formula C28H27ClF2N4O7 and a molecular weight of 604.99 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
• PubChem CID: 58810428
• Molecular Formula: C28H27ClF2N4O7
• Molecular Weight: 604.99 g/mol
• Exact Mass: 604.15
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
• SMILES: CC(OC(=O)OC1CCCCC1)OC(=O)c1ccc(N(C)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
• InChI: InChI=1S/C28H27ClF2N4O7/c1-15(41-28(39)42-18-6-4-3-5-7-18)40-27(38)16-8-10-17(11-9-16)35(2)26(37)23-14-24(34-33-23)32-25(36)19-12-21(30)22(31)13-20(19)29/h8-15,18H,3-7H2,1-2H3,(H2,32,33,34,36)
• InChIKey: OICQGIKLAAOOFN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 139.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.99
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (CID 58810428) is 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate is CC(OC(=O)OC1CCCCC1)OC(=O)c1ccc(N(C)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?

The InChIKey is OICQGIKLAAOOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O7/c1-15(41-28(39)42-18-6-4-3-5-7-18)40-27(38)16-8-10-17(11-9-16)35(2)26(37)23-14-24(34-33-23)32-25(36)19-12-21(30)22(31)13-20(19)29/h8-15,18H,3-7H2,1-2H3,(H2,32,33,34,36).

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?

1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate has a molecular weight of 604.99 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 58810428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).