[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C31H35F4N5O4 — CID 155311045

About [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 155311045) has the molecular formula C31H35F4N5O4 and a molecular weight of 617.64 g/mol. Its IUPAC name is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 155311045
• Molecular Formula: C31H35F4N5O4
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.26
• IUPAC Name: [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: Cc1nn(-c2ccc(OC(F)F)cc2)c(OC(=O)N2CCC(N3CCCCC3)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
• InChI: InChI=1S/C31H35F4N5O4/c1-20-26(27(41)36-22-8-6-7-21(19-22)31(2,34)35)28(40(37-20)24-9-11-25(12-10-24)43-29(32)33)44-30(42)39-17-13-23(14-18-39)38-15-4-3-5-16-38/h6-12,19,23,29H,3-5,13-18H2,1-2H3,(H,36,41)
• InChIKey: ANHVQUCTBFMVPP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 155311045) is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

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

The canonical SMILES for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is Cc1nn(-c2ccc(OC(F)F)cc2)c(OC(=O)N2CCC(N3CCCCC3)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-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is ANHVQUCTBFMVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O4/c1-20-26(27(41)36-22-8-6-7-21(19-22)31(2,34)35)28(40(37-20)24-9-11-25(12-10-24)43-29(32)33)44-30(42)39-17-13-23(14-18-39)38-15-4-3-5-16-38/h6-12,19,23,29H,3-5,13-18H2,1-2H3,(H,36,41).

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

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 617.64 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 155311045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).