3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride

C32H35ClFN5O5S — CID 66813810

About 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride

3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride (PubChem CID 66813810) has the molecular formula C32H35ClFN5O5S and a molecular weight of 656.18 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
• PubChem CID: 66813810
• Molecular Formula: C32H35ClFN5O5S
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.20
• IUPAC Name: 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
• SMILES: COc1cc(NS(C)(=O)=O)ccc1Oc1ccc(CN2CCC(N(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cn1.Cl
• InChI: InChI=1S/C32H34FN5O5S.ClH/c1-42-30-20-26(36-44(2,40)41)13-14-29(30)43-31-15-8-23(21-34-31)22-37-18-16-28(17-19-37)38(27-6-4-3-5-7-27)32(39)35-25-11-9-24(33)10-12-25;/h3-15,20-21,28,36H,16-19,22H2,1-2H3,(H,35,39);1H
• InChIKey: JDPDYPIBJNMZBC-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?

The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride (CID 66813810) is 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?

The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride is COc1cc(NS(C)(=O)=O)ccc1Oc1ccc(CN2CCC(N(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cn1.Cl.

What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?

The InChIKey is JDPDYPIBJNMZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O5S.ClH/c1-42-30-20-26(36-44(2,40)41)13-14-29(30)43-31-15-8-23(21-34-31)22-37-18-16-28(17-19-37)38(27-6-4-3-5-7-27)32(39)35-25-11-9-24(33)10-12-25;/h3-15,20-21,28,36H,16-19,22H2,1-2H3,(H,35,39);1H.

What are the key properties of 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?

3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride has a molecular weight of 656.18 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride is sourced from PubChem (CID 66813810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).