1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride

C31H32ClF2N5O4S — CID 142688733

About 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride

1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 142688733) has the molecular formula C31H32ClF2N5O4S and a molecular weight of 644.14 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
• PubChem CID: 142688733
• Molecular Formula: C31H32ClF2N5O4S
• Molecular Weight: 644.14 g/mol
• Exact Mass: 643.18
• IUPAC Name: 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)N(c4ccc(F)cc4)c4cccc(F)c4)CC3)cn2)cc1.Cl
• InChI: InChI=1S/C31H31F2N5O4S.ClH/c1-43(40,41)36-26-8-12-29(13-9-26)42-30-14-5-22(20-34-30)21-37-17-15-25(16-18-37)35-31(39)38(27-10-6-23(32)7-11-27)28-4-2-3-24(33)19-28;/h2-14,19-20,25,36H,15-18,21H2,1H3,(H,35,39);1H
• InChIKey: VFAISUIHJUJQRK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.14
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 142688733) is 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride.

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

The canonical SMILES for 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)N(c4ccc(F)cc4)c4cccc(F)c4)CC3)cn2)cc1.Cl.

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

The InChIKey is VFAISUIHJUJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4S.ClH/c1-43(40,41)36-26-8-12-29(13-9-26)42-30-14-5-22(20-34-30)21-37-17-15-25(16-18-37)35-31(39)38(27-10-6-23(32)7-11-27)28-4-2-3-24(33)19-28;/h2-14,19-20,25,36H,15-18,21H2,1H3,(H,35,39);1H.

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

1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 644.14 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 142688733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).