3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea

C33H35FN4O4S — CID 67038556

IUPAC3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C33H35FN4O4S/c1-24-3-13-29(14-4-24)38(33(39)35-27-9-7-26(34)8-10-27)30-19-21-37(22-20-30)23-25-5-15-31(16-6-25)42-32-17-11-28(12-18-32)36-43(2,40)41/h3-18,30,36H,19-23H2,1-2H3,(H,35,39)
InChIKeyQMBQECCMIJXKDO-UHFFFAOYSA-N
MW602.73 g/mol
LogP7.00
Rot. Bonds9

About 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea (PubChem CID 67038556) has the molecular formula C33H35FN4O4S and a molecular weight of 602.73 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea
PubChem CID67038556
Molecular FormulaC33H35FN4O4S
Molecular Weight602.73 g/mol
Exact Mass602.24
IUPAC Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C33H35FN4O4S/c1-24-3-13-29(14-4-24)38(33(39)35-27-9-7-26(34)8-10-27)30-19-21-37(22-20-30)23-25-5-15-31(16-6-25)42-32-17-11-28(12-18-32)36-43(2,40)41/h3-18,30,36H,19-23H2,1-2H3,(H,35,39)
InChIKeyQMBQECCMIJXKDO-UHFFFAOYSA-N
XLogP7.00
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea (CID 67038556) is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea is Cc1ccc(N(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea?
The InChIKey is QMBQECCMIJXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4S/c1-24-3-13-29(14-4-24)38(33(39)35-27-9-7-26(34)8-10-27)30-19-21-37(22-20-30)23-25-5-15-31(16-6-25)42-32-17-11-28(12-18-32)36-43(2,40)41/h3-18,30,36H,19-23H2,1-2H3,(H,35,39).
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea?
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea has a molecular weight of 602.73 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylphenyl)urea is sourced from PubChem (CID 67038556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).