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

C31H37ClFN5O4S — CID 142676685

IUPAC1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C31H36FN5O4S.ClH/c1-3-4-17-37(27-9-14-30(32)24(20-27)21-33)31(38)34-25-15-18-36(19-16-25)22-23-5-10-28(11-6-23)41-29-12-7-26(8-13-29)35-42(2,39)40;/h5-14,20,25,35H,3-4,15-19,22H2,1-2H3,(H,34,38);1H
InChIKeyGOZLMVKHNNYVLZ-UHFFFAOYSA-N
MW630.19 g/mol
LogP6.26
Rot. Bonds11

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

1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 142676685) has the molecular formula C31H37ClFN5O4S and a molecular weight of 630.19 g/mol. Its IUPAC name is 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
PubChem CID142676685
Molecular FormulaC31H37ClFN5O4S
Molecular Weight630.19 g/mol
Exact Mass629.22
IUPAC Name1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C31H36FN5O4S.ClH/c1-3-4-17-37(27-9-14-30(32)24(20-27)21-33)31(38)34-25-15-18-36(19-16-25)22-23-5-10-28(11-6-23)41-29-12-7-26(8-13-29)35-42(2,39)40;/h5-14,20,25,35H,3-4,15-19,22H2,1-2H3,(H,34,38);1H
InChIKeyGOZLMVKHNNYVLZ-UHFFFAOYSA-N
XLogP6.26
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.19
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-1-(4-fluoro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142676777
1-butyl-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676694
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677054
1-butyl-1-(3-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676654
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142677055
1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676997
1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677132
1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676736
1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride
CID 141226491
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The IUPAC name of 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 142676685) is 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(F)c(C#N)c1.Cl.
What is the InChIKey of 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The InChIKey is GOZLMVKHNNYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4S.ClH/c1-3-4-17-37(27-9-14-30(32)24(20-27)21-33)31(38)34-25-15-18-36(19-16-25)22-23-5-10-28(11-6-23)41-29-12-7-26(8-13-29)35-42(2,39)40;/h5-14,20,25,35H,3-4,15-19,22H2,1-2H3,(H,34,38);1H.
What are the key properties of 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 630.19 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 142676685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).