methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride

C33H39ClF2N4O6 — CID 66813966

About methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride

methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride (PubChem CID 66813966) has the molecular formula C33H39ClF2N4O6 and a molecular weight of 661.15 g/mol. Its IUPAC name is methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride
• PubChem CID: 66813966
• Molecular Formula: C33H39ClF2N4O6
• Molecular Weight: 661.15 g/mol
• Exact Mass: 660.25
• IUPAC Name: methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride
• SMILES: CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)OC)cc3OC)cc2)CC1.Cl
• InChI: InChI=1S/C33H38F2N4O6.ClH/c1-4-5-14-39(33(42)37-28-18-25(31(36)40)26(34)19-27(28)35)23-12-15-38(16-13-23)20-21-6-9-24(10-7-21)45-29-11-8-22(32(41)44-3)17-30(29)43-2;/h6-11,17-19,23H,4-5,12-16,20H2,1-3H3,(H2,36,40)(H,37,42);1H
• InChIKey: CYIUQTHKTMETMC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 123.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.15
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride?

The IUPAC name of methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride (CID 66813966) is methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride.

What is the SMILES notation for methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride?

The canonical SMILES for methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)OC)cc3OC)cc2)CC1.Cl.

What is the InChIKey of methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride?

The InChIKey is CYIUQTHKTMETMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O6.ClH/c1-4-5-14-39(33(42)37-28-18-25(31(36)40)26(34)19-27(28)35)23-12-15-38(16-13-23)20-21-6-9-24(10-7-21)45-29-11-8-22(32(41)44-3)17-30(29)43-2;/h6-11,17-19,23H,4-5,12-16,20H2,1-3H3,(H2,36,40)(H,37,42);1H.

What are the key properties of methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride?

methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride has a molecular weight of 661.15 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride is sourced from PubChem (CID 66813966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).