1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C33H33F3N4O4S — CID 67038652

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4c(F)cccc4F)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H33F3N4O4S/c1-45(42,43)38-26-11-15-29(16-12-26)44-28-13-5-23(6-14-28)21-39-19-17-27(18-20-39)40(22-30-31(35)3-2-4-32(30)36)33(41)37-25-9-7-24(34)8-10-25/h2-16,27,38H,17-22H2,1H3,(H,37,41)
InChIKeyVKMLTDUUNOWMAM-UHFFFAOYSA-N
MW638.71 g/mol
LogP6.97
Rot. Bonds10

About 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67038652) has the molecular formula C33H33F3N4O4S and a molecular weight of 638.71 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
PubChem CID67038652
Molecular FormulaC33H33F3N4O4S
Molecular Weight638.71 g/mol
Exact Mass638.22
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4c(F)cccc4F)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H33F3N4O4S/c1-45(42,43)38-26-11-15-29(16-12-26)44-28-13-5-23(6-14-28)21-39-19-17-27(18-20-39)40(22-30-31(35)3-2-4-32(30)36)33(41)37-25-9-7-24(34)8-10-25/h2-16,27,38H,17-22H2,1H3,(H,37,41)
InChIKeyVKMLTDUUNOWMAM-UHFFFAOYSA-N
XLogP6.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67038652) is 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4c(F)cccc4F)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is VKMLTDUUNOWMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4S/c1-45(42,43)38-26-11-15-29(16-12-26)44-28-13-5-23(6-14-28)21-39-19-17-27(18-20-39)40(22-30-31(35)3-2-4-32(30)36)33(41)37-25-9-7-24(34)8-10-25/h2-16,27,38H,17-22H2,1H3,(H,37,41).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 638.71 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67038652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).