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

C33H34F2N4O4S — CID 67037919

IUPAC3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4cccc(F)c4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H34F2N4O4S/c1-44(41,42)37-29-11-15-32(16-12-29)43-31-13-5-24(6-14-31)22-38-19-17-30(18-20-38)39(23-25-3-2-4-27(35)21-25)33(40)36-28-9-7-26(34)8-10-28/h2-16,21,30,37H,17-20,22-23H2,1H3,(H,36,40)
InChIKeyPNGFBYOKYSBOFT-UHFFFAOYSA-N
MW620.72 g/mol
LogP6.83
Rot. Bonds10

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

3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67037919) has the molecular formula C33H34F2N4O4S and a molecular weight of 620.72 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
PubChem CID67037919
Molecular FormulaC33H34F2N4O4S
Molecular Weight620.72 g/mol
Exact Mass620.23
IUPAC Name3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4cccc(F)c4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H34F2N4O4S/c1-44(41,42)37-29-11-15-32(16-12-29)43-31-13-5-24(6-14-31)22-38-19-17-30(18-20-38)39(23-25-3-2-4-27(35)21-25)33(40)36-28-9-7-26(34)8-10-28/h2-16,21,30,37H,17-20,22-23H2,1H3,(H,36,40)
InChIKeyPNGFBYOKYSBOFT-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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Related Compounds

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride
CID 67038865
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea
CID 67038667
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea
CID 67038370
1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 87244883
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
CID 67038369
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038204
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea
CID 66814568
1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038778

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67037919) is 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4cccc(F)c4)C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is PNGFBYOKYSBOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O4S/c1-44(41,42)37-29-11-15-32(16-12-29)43-31-13-5-24(6-14-31)22-38-19-17-30(18-20-38)39(23-25-3-2-4-27(35)21-25)33(40)36-28-9-7-26(34)8-10-28/h2-16,21,30,37H,17-20,22-23H2,1H3,(H,36,40).
What are the key properties of 3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
3-(4-fluorophenyl)-1-[(3-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-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67037919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).