carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea

C27H33F2N5O4 — CID 160659974

About carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea

carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea (PubChem CID 160659974) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea
• PubChem CID: 160659974
• Molecular Formula: C27H33F2N5O4
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea
• SMILES: COCc1cccc(CNC(=O)Nc2c(C)c(OCC3CCNCC3)nn2-c2ccccc2)c1.O=C(F)F
• InChI: InChI=1S/C26H33N5O3.CF2O/c1-19-24(29-26(32)28-16-21-7-6-8-22(15-21)17-33-2)31(23-9-4-3-5-10-23)30-25(19)34-18-20-11-13-27-14-12-20;2-1(3)4/h3-10,15,20,27H,11-14,16-18H2,1-2H3,(H2,28,29,32)
• InChIKey: RLNSWTOTOVVKDL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea?

The IUPAC name of carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea (CID 160659974) is carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea.

What is the SMILES notation for carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea?

The canonical SMILES for carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea is COCc1cccc(CNC(=O)Nc2c(C)c(OCC3CCNCC3)nn2-c2ccccc2)c1.O=C(F)F.

What is the InChIKey of carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea?

The InChIKey is RLNSWTOTOVVKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3.CF2O/c1-19-24(29-26(32)28-16-21-7-6-8-22(15-21)17-33-2)31(23-9-4-3-5-10-23)30-25(19)34-18-20-11-13-27-14-12-20;2-1(3)4/h3-10,15,20,27H,11-14,16-18H2,1-2H3,(H2,28,29,32);.

What are the key properties of carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea?

carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea has a molecular weight of 529.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea is sourced from PubChem (CID 160659974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).