N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride

C25H26Cl2F3N3O5S — CID 10121633

IUPACN-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H24F3N3O5S.2ClH/c26-25(27,28)19-1-3-20(4-2-19)36-21-5-7-22(8-6-21)37(34,35)24(23(32)30-33)11-15-31(16-12-24)17-18-9-13-29-14-10-18;;/h1-10,13-14,33H,11-12,15-17H2,(H,30,32);2*1H
InChIKeyGTWHZNGXAFLURL-UHFFFAOYSA-N
MW608.47 g/mol
LogP5.05
Rot. Bonds7

About N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride

N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride (PubChem CID 10121633) has the molecular formula C25H26Cl2F3N3O5S and a molecular weight of 608.47 g/mol. Its IUPAC name is N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride
PubChem CID10121633
Molecular FormulaC25H26Cl2F3N3O5S
Molecular Weight608.47 g/mol
Exact Mass607.09
IUPAC NameN-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H24F3N3O5S.2ClH/c26-25(27,28)19-1-3-20(4-2-19)36-21-5-7-22(8-6-21)37(34,35)24(23(32)30-33)11-15-31(16-12-24)17-18-9-13-29-14-10-18;;/h1-10,13-14,33H,11-12,15-17H2,(H,30,32);2*1H
InChIKeyGTWHZNGXAFLURL-UHFFFAOYSA-N
XLogP5.05
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride?
The IUPAC name of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride (CID 10121633) is N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride?
The InChIKey is GTWHZNGXAFLURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5S.2ClH/c26-25(27,28)19-1-3-20(4-2-19)36-21-5-7-22(8-6-21)37(34,35)24(23(32)30-33)11-15-31(16-12-24)17-18-9-13-29-14-10-18;;/h1-10,13-14,33H,11-12,15-17H2,(H,30,32);2*1H.
What are the key properties of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride?
N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride has a molecular weight of 608.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 10121633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).