3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride

C28H31ClF3N3O5S — CID 175830772

IUPAC3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(F)cc3)c(OCCCN3CCC(F)(F)CC3)c2)ccc1O.Cl
InChIInChI=1S/C28H30F3N3O5S.ClH/c1-40(37,38)33-24-18-22(8-10-25(24)35)32-27(36)20-5-9-23(19-3-6-21(29)7-4-19)26(17-20)39-16-2-13-34-14-11-28(30,31)12-15-34;/h3-10,17-18,33,35H,2,11-16H2,1H3,(H,32,36);1H
InChIKeyWHXNHPOXJUOGQE-UHFFFAOYSA-N
MW614.09 g/mol
LogP5.74
Rot. Bonds10

About 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride

3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride (PubChem CID 175830772) has the molecular formula C28H31ClF3N3O5S and a molecular weight of 614.09 g/mol. Its IUPAC name is 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride
PubChem CID175830772
Molecular FormulaC28H31ClF3N3O5S
Molecular Weight614.09 g/mol
Exact Mass613.16
IUPAC Name3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(F)cc3)c(OCCCN3CCC(F)(F)CC3)c2)ccc1O.Cl
InChIInChI=1S/C28H30F3N3O5S.ClH/c1-40(37,38)33-24-18-22(8-10-25(24)35)32-27(36)20-5-9-23(19-3-6-21(29)7-4-19)26(17-20)39-16-2-13-34-14-11-28(30,31)12-15-34;/h3-10,17-18,33,35H,2,11-16H2,1H3,(H,32,36);1H
InChIKeyWHXNHPOXJUOGQE-UHFFFAOYSA-N
XLogP5.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.09
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride?
The IUPAC name of 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride (CID 175830772) is 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride?
The canonical SMILES for 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride is CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(F)cc3)c(OCCCN3CCC(F)(F)CC3)c2)ccc1O.Cl.
What is the InChIKey of 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride?
The InChIKey is WHXNHPOXJUOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5S.ClH/c1-40(37,38)33-24-18-22(8-10-25(24)35)32-27(36)20-5-9-23(19-3-6-21(29)7-4-19)26(17-20)39-16-2-13-34-14-11-28(30,31)12-15-34;/h3-10,17-18,33,35H,2,11-16H2,1H3,(H,32,36);1H.
What are the key properties of 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride?
3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride has a molecular weight of 614.09 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-(4-fluorophenyl)-N-[4-hydroxy-3-(methanesulfonamido)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 175830772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).