3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C33H34F2N4O4S — CID 67038621

IUPAC3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccc4F)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H34F2N4O4S/c1-44(41,42)37-28-12-16-31(17-13-28)43-30-14-6-24(7-15-30)22-38-20-18-29(19-21-38)39(23-25-4-2-3-5-32(25)35)33(40)36-27-10-8-26(34)9-11-27/h2-17,29,37H,18-23H2,1H3,(H,36,40)
InChIKeyXTUHQCWAZKQLHJ-UHFFFAOYSA-N
MW620.72 g/mol
LogP6.83
Rot. Bonds10

About 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67038621) has the molecular formula C33H34F2N4O4S and a molecular weight of 620.72 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
PubChem CID67038621
Molecular FormulaC33H34F2N4O4S
Molecular Weight620.72 g/mol
Exact Mass620.23
IUPAC Name3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccc4F)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H34F2N4O4S/c1-44(41,42)37-28-12-16-31(17-13-28)43-30-14-6-24(7-15-30)22-38-20-18-29(19-21-38)39(23-25-4-2-3-5-32(25)35)33(40)36-27-10-8-26(34)9-11-27/h2-17,29,37H,18-23H2,1H3,(H,36,40)
InChIKeyXTUHQCWAZKQLHJ-UHFFFAOYSA-N
XLogP6.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 56.83
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-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67038621) is 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccc4F)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is XTUHQCWAZKQLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O4S/c1-44(41,42)37-28-12-16-31(17-13-28)43-30-14-6-24(7-15-30)22-38-20-18-29(19-21-38)39(23-25-4-2-3-5-32(25)35)33(40)36-27-10-8-26(34)9-11-27/h2-17,29,37H,18-23H2,1H3,(H,36,40).
What are the key properties of 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 620.72 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67038621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).