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

C32H39FN4O5S — CID 67038640

IUPAC3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC4CCOCC4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C32H39FN4O5S/c1-43(39,40)35-28-8-12-31(13-9-28)42-30-10-2-24(3-11-30)22-36-18-14-29(15-19-36)37(23-25-16-20-41-21-17-25)32(38)34-27-6-4-26(33)5-7-27/h2-13,25,29,35H,14-23H2,1H3,(H,34,38)
InChIKeyFKFHWRRCRHHRGE-UHFFFAOYSA-N
MW610.75 g/mol
LogP5.91
Rot. Bonds10

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

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea (PubChem CID 67038640) has the molecular formula C32H39FN4O5S and a molecular weight of 610.75 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea
PubChem CID67038640
Molecular FormulaC32H39FN4O5S
Molecular Weight610.75 g/mol
Exact Mass610.26
IUPAC Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC4CCOCC4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C32H39FN4O5S/c1-43(39,40)35-28-8-12-31(13-9-28)42-30-10-2-24(3-11-30)22-36-18-14-29(15-19-36)37(23-25-16-20-41-21-17-25)32(38)34-27-6-4-26(33)5-7-27/h2-13,25,29,35H,14-23H2,1H3,(H,34,38)
InChIKeyFKFHWRRCRHHRGE-UHFFFAOYSA-N
XLogP5.91
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(oxan-4-ylmethyl)urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea (CID 67038640) is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC4CCOCC4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea?
The InChIKey is FKFHWRRCRHHRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O5S/c1-43(39,40)35-28-8-12-31(13-9-28)42-30-10-2-24(3-11-30)22-36-18-14-29(15-19-36)37(23-25-16-20-41-21-17-25)32(38)34-27-6-4-26(33)5-7-27/h2-13,25,29,35H,14-23H2,1H3,(H,34,38).
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea?
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-ylmethyl)urea has a molecular weight of 610.75 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 67038640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).