2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride

C29H31ClF5N3O5S — CID 175353136

IUPAC2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2OCCCN2CCC(F)(F)CC2)ccc1O.Cl
InChIInChI=1S/C29H30F5N3O5S.ClH/c1-43(40,41)36-24-18-22(8-10-25(24)38)35-27(39)23-9-5-20(19-3-6-21(7-4-19)29(32,33)34)17-26(23)42-16-2-13-37-14-11-28(30,31)12-15-37;/h3-10,17-18,36,38H,2,11-16H2,1H3,(H,35,39);1H
InChIKeyVTLHWUXJLZGAOT-UHFFFAOYSA-N
MW664.09 g/mol
LogP6.62
Rot. Bonds10

About 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride

2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 175353136) has the molecular formula C29H31ClF5N3O5S and a molecular weight of 664.09 g/mol. Its IUPAC name is 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
PubChem CID175353136
Molecular FormulaC29H31ClF5N3O5S
Molecular Weight664.09 g/mol
Exact Mass663.16
IUPAC Name2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2OCCCN2CCC(F)(F)CC2)ccc1O.Cl
InChIInChI=1S/C29H30F5N3O5S.ClH/c1-43(40,41)36-24-18-22(8-10-25(24)38)35-27(39)23-9-5-20(19-3-6-21(7-4-19)29(32,33)34)17-26(23)42-16-2-13-37-14-11-28(30,31)12-15-37;/h3-10,17-18,36,38H,2,11-16H2,1H3,(H,35,39);1H
InChIKeyVTLHWUXJLZGAOT-UHFFFAOYSA-N
XLogP6.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.09
LogP ≤ 56.62
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 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The IUPAC name of 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 175353136) is 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2OCCCN2CCC(F)(F)CC2)ccc1O.Cl.
What is the InChIKey of 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The InChIKey is VTLHWUXJLZGAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N3O5S.ClH/c1-43(40,41)36-24-18-22(8-10-25(24)38)35-27(39)23-9-5-20(19-3-6-21(7-4-19)29(32,33)34)17-26(23)42-16-2-13-37-14-11-28(30,31)12-15-37;/h3-10,17-18,36,38H,2,11-16H2,1H3,(H,35,39);1H.
What are the key properties of 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 664.09 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 175353136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).