[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

C29H33F4N5O5 — CID 155311137

About [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 155311137) has the molecular formula C29H33F4N5O5 and a molecular weight of 607.61 g/mol. Its IUPAC name is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
• PubChem CID: 155311137
• Molecular Formula: C29H33F4N5O5
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.24
• IUPAC Name: [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
• SMILES: Cc1nn(-c2ccc(OC(F)F)cc2)c(OC(=O)N2CCN(C(C)(C)CO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
• InChI: InChI=1S/C29H33F4N5O5/c1-18-23(24(40)34-20-7-5-6-19(16-20)29(4,32)33)25(38(35-18)21-8-10-22(11-9-21)42-26(30)31)43-27(41)36-12-14-37(15-13-36)28(2,3)17-39/h5-11,16,26,39H,12-15,17H2,1-4H3,(H,34,40)
• InChIKey: BGNMLJDCSJNKOL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?

The IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (CID 155311137) is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?

The canonical SMILES for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is Cc1nn(-c2ccc(OC(F)F)cc2)c(OC(=O)N2CCN(C(C)(C)CO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1.

What is the InChIKey of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?

The InChIKey is BGNMLJDCSJNKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N5O5/c1-18-23(24(40)34-20-7-5-6-19(16-20)29(4,32)33)25(38(35-18)21-8-10-22(11-9-21)42-26(30)31)43-27(41)36-12-14-37(15-13-36)28(2,3)17-39/h5-11,16,26,39H,12-15,17H2,1-4H3,(H,34,40).

What are the key properties of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 607.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 155311137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).