1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride

C31H38ClF3N4O4S — CID 142676896

IUPAC1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C31H37F3N4O4S.ClH/c1-3-4-19-38(27-11-7-24(8-12-27)31(32,33)34)30(39)35-25-17-20-37(21-18-25)22-23-5-13-28(14-6-23)42-29-15-9-26(10-16-29)36-43(2,40)41;/h5-16,25,36H,3-4,17-22H2,1-2H3,(H,35,39);1H
InChIKeyCXVDLSWQFRICRJ-UHFFFAOYSA-N
MW655.18 g/mol
LogP7.27
Rot. Bonds11

About 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride

1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride (PubChem CID 142676896) has the molecular formula C31H38ClF3N4O4S and a molecular weight of 655.18 g/mol. Its IUPAC name is 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride
PubChem CID142676896
Molecular FormulaC31H38ClF3N4O4S
Molecular Weight655.18 g/mol
Exact Mass654.23
IUPAC Name1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C31H37F3N4O4S.ClH/c1-3-4-19-38(27-11-7-24(8-12-27)31(32,33)34)30(39)35-25-17-20-37(21-18-25)22-23-5-13-28(14-6-23)42-29-15-9-26(10-16-29)36-43(2,40)41;/h5-16,25,36H,3-4,17-22H2,1-2H3,(H,35,39);1H
InChIKeyCXVDLSWQFRICRJ-UHFFFAOYSA-N
XLogP7.27
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.18
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride (CID 142676896) is 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride is CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The InChIKey is CXVDLSWQFRICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O4S.ClH/c1-3-4-19-38(27-11-7-24(8-12-27)31(32,33)34)30(39)35-25-17-20-37(21-18-25)22-23-5-13-28(14-6-23)42-29-15-9-26(10-16-29)36-43(2,40)41;/h5-16,25,36H,3-4,17-22H2,1-2H3,(H,35,39);1H.
What are the key properties of 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride has a molecular weight of 655.18 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 142676896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).