methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride

C34H42ClF2N5O7S — CID 66813956

IUPACmethyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(N(CC(=O)OC)S(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C34H41F2N5O7S.ClH/c1-4-5-16-40(34(44)38-31-19-28(33(37)43)29(35)20-30(31)36)24-14-17-39(18-15-24)21-23-6-10-26(11-7-23)48-27-12-8-25(9-13-27)41(49(3,45)46)22-32(42)47-2;/h6-13,19-20,24H,4-5,14-18,21-22H2,1-3H3,(H2,37,43)(H,38,44);1H
InChIKeyXQTWRPNOAYVEMW-UHFFFAOYSA-N
MW738.25 g/mol
LogP5.52
Rot. Bonds14

About methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride

methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride (PubChem CID 66813956) has the molecular formula C34H42ClF2N5O7S and a molecular weight of 738.25 g/mol. Its IUPAC name is methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
PubChem CID66813956
Molecular FormulaC34H42ClF2N5O7S
Molecular Weight738.25 g/mol
Exact Mass737.25
IUPAC Namemethyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(N(CC(=O)OC)S(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C34H41F2N5O7S.ClH/c1-4-5-16-40(34(44)38-31-19-28(33(37)43)29(35)20-30(31)36)24-14-17-39(18-15-24)21-23-6-10-26(11-7-23)48-27-12-8-25(9-13-27)41(49(3,45)46)22-32(42)47-2;/h6-13,19-20,24H,4-5,14-18,21-22H2,1-3H3,(H2,37,43)(H,38,44);1H
InChIKeyXQTWRPNOAYVEMW-UHFFFAOYSA-N
XLogP5.52
TPSA151.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.25
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride with MolForge

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Related Compounds

5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
CID 66814177
5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 66814392
methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride
CID 66813966
5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
CID 160509539
4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride
CID 66814180
5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 58320553
5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 67038013
5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 67335934
1-butyl-3-[2,4-difluoro-5-(hydroxymethyl)phenyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 66814537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride (CID 66813956) is methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(N(CC(=O)OC)S(C)(=O)=O)cc3)cc2)CC1.Cl.
What is the InChIKey of methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride?
The InChIKey is XQTWRPNOAYVEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N5O7S.ClH/c1-4-5-16-40(34(44)38-31-19-28(33(37)43)29(35)20-30(31)36)24-14-17-39(18-15-24)21-23-6-10-26(11-7-23)48-27-12-8-25(9-13-27)41(49(3,45)46)22-32(42)47-2;/h6-13,19-20,24H,4-5,14-18,21-22H2,1-3H3,(H2,37,43)(H,38,44);1H.
What are the key properties of methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride?
methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride has a molecular weight of 738.25 g/mol, XLogP of 5.52, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride is sourced from PubChem (CID 66813956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).