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

C34H37FN4O5S — CID 67038667

IUPAC3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccccc1CN(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C34H37FN4O5S/c1-43-33-6-4-3-5-26(33)24-39(34(40)36-28-11-9-27(35)10-12-28)30-19-21-38(22-20-30)23-25-7-15-31(16-8-25)44-32-17-13-29(14-18-32)37-45(2,41)42/h3-18,30,37H,19-24H2,1-2H3,(H,36,40)
InChIKeyMLHIJUQGNGJXTM-UHFFFAOYSA-N
MW632.76 g/mol
LogP6.70
Rot. Bonds11

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

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea (PubChem CID 67038667) has the molecular formula C34H37FN4O5S and a molecular weight of 632.76 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea
PubChem CID67038667
Molecular FormulaC34H37FN4O5S
Molecular Weight632.76 g/mol
Exact Mass632.25
IUPAC Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccccc1CN(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C34H37FN4O5S/c1-43-33-6-4-3-5-26(33)24-39(34(40)36-28-11-9-27(35)10-12-28)30-19-21-38(22-20-30)23-25-7-15-31(16-8-25)44-32-17-13-29(14-18-32)37-45(2,41)42/h3-18,30,37H,19-24H2,1-2H3,(H,36,40)
InChIKeyMLHIJUQGNGJXTM-UHFFFAOYSA-N
XLogP6.70
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride
CID 67038865
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
CID 67038370
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
CID 67038369
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
1-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142676857
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea
CID 66814568
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea
CID 67038050
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1,3-diethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037814

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea (CID 67038667) is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea is COc1ccccc1CN(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea?
The InChIKey is MLHIJUQGNGJXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O5S/c1-43-33-6-4-3-5-26(33)24-39(34(40)36-28-11-9-27(35)10-12-28)30-19-21-38(22-20-30)23-25-7-15-31(16-8-25)44-32-17-13-29(14-18-32)37-45(2,41)42/h3-18,30,37H,19-24H2,1-2H3,(H,36,40).
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea?
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea has a molecular weight of 632.76 g/mol, XLogP of 6.70, 11 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-[(2-methoxyphenyl)methyl]urea is sourced from PubChem (CID 67038667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).