5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride

C33H42ClF2N5O5S — CID 142688534

IUPAC5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride
SMILESCCCCC(NC(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3c(C)cc(S(C)(=O)=O)cc3C)nc2)CC1.Cl
InChIInChI=1S/C33H41F2N5O5S.ClH/c1-5-6-7-28(38-33(42)39-29-16-25(32(36)41)26(34)17-27(29)35)23-10-12-40(13-11-23)19-22-8-9-30(37-18-22)45-31-20(2)14-24(15-21(31)3)46(4,43)44;/h8-9,14-18,23,28H,5-7,10-13,19H2,1-4H3,(H2,36,41)(H2,38,39,42);1H
InChIKeyKYSNJJMWAALBJA-UHFFFAOYSA-N
MW694.25 g/mol
LogP6.29
Rot. Bonds12

About 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride

5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride (PubChem CID 142688534) has the molecular formula C33H42ClF2N5O5S and a molecular weight of 694.25 g/mol. Its IUPAC name is 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride.

Molecular Properties

Compound Name5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride
PubChem CID142688534
Molecular FormulaC33H42ClF2N5O5S
Molecular Weight694.25 g/mol
Exact Mass693.26
IUPAC Name5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride
SMILESCCCCC(NC(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3c(C)cc(S(C)(=O)=O)cc3C)nc2)CC1.Cl
InChIInChI=1S/C33H41F2N5O5S.ClH/c1-5-6-7-28(38-33(42)39-29-16-25(32(36)41)26(34)17-27(29)35)23-10-12-40(13-11-23)19-22-8-9-30(37-18-22)45-31-20(2)14-24(15-21(31)3)46(4,43)44;/h8-9,14-18,23,28H,5-7,10-13,19H2,1-4H3,(H2,36,41)(H2,38,39,42);1H
InChIKeyKYSNJJMWAALBJA-UHFFFAOYSA-N
XLogP6.29
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.25
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride?
The IUPAC name of 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride (CID 142688534) is 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride.
What is the SMILES notation for 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride?
The canonical SMILES for 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride is CCCCC(NC(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3c(C)cc(S(C)(=O)=O)cc3C)nc2)CC1.Cl.
What is the InChIKey of 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride?
The InChIKey is KYSNJJMWAALBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N5O5S.ClH/c1-5-6-7-28(38-33(42)39-29-16-25(32(36)41)26(34)17-27(29)35)23-10-12-40(13-11-23)19-22-8-9-30(37-18-22)45-31-20(2)14-24(15-21(31)3)46(4,43)44;/h8-9,14-18,23,28H,5-7,10-13,19H2,1-4H3,(H2,36,41)(H2,38,39,42);1H.
What are the key properties of 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride?
5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride has a molecular weight of 694.25 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride is sourced from PubChem (CID 142688534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).