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

C34H37FN4O5S — CID 67038123

IUPAC3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C34H37FN4O5S/c1-43-31-13-3-26(4-14-31)24-39(34(40)36-28-9-7-27(35)8-10-28)30-19-21-38(22-20-30)23-25-5-15-32(16-6-25)44-33-17-11-29(12-18-33)37-45(2,41)42/h3-18,30,37H,19-24H2,1-2H3,(H,36,40)
InChIKeyZGAKFYUSEGITFY-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-[(4-methoxyphenyl)methyl]urea

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea (PubChem CID 67038123) 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-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea
PubChem CID67038123
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-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C34H37FN4O5S/c1-43-31-13-3-26(4-14-31)24-39(34(40)36-28-9-7-27(35)8-10-28)30-19-21-38(22-20-30)23-25-5-15-32(16-6-25)44-33-17-11-29(12-18-33)37-45(2,41)42/h3-18,30,37H,19-24H2,1-2H3,(H,36,40)
InChIKeyZGAKFYUSEGITFY-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea (CID 67038123) is 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea is COc1ccc(CN(C(=O)Nc2ccc(F)cc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]urea?
The InChIKey is ZGAKFYUSEGITFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O5S/c1-43-31-13-3-26(4-14-31)24-39(34(40)36-28-9-7-27(35)8-10-28)30-19-21-38(22-20-30)23-25-5-15-32(16-6-25)44-33-17-11-29(12-18-33)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-[(4-methoxyphenyl)methyl]urea?
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(4-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-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 67038123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).