1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

C26H24F3N3O6S — CID 70089988

IUPAC1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C(=O)c2ccc(N)cc2)C(O)C1
InChIInChI=1S/C26H24F3N3O6S/c27-26(28,29)17-3-7-19(8-4-17)38-20-9-11-21(12-10-20)39(36,37)25(24(31)35)13-14-32(22(33)15-25)23(34)16-1-5-18(30)6-2-16/h1-12,22,33H,13-15,30H2,(H2,31,35)
InChIKeyXQPHIJBFQKUIMD-UHFFFAOYSA-N
MW563.55 g/mol
LogP3.33
Rot. Bonds6

About 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 70089988) has the molecular formula C26H24F3N3O6S and a molecular weight of 563.55 g/mol. Its IUPAC name is 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID70089988
Molecular FormulaC26H24F3N3O6S
Molecular Weight563.55 g/mol
Exact Mass563.13
IUPAC Name1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C(=O)c2ccc(N)cc2)C(O)C1
InChIInChI=1S/C26H24F3N3O6S/c27-26(28,29)17-3-7-19(8-4-17)38-20-9-11-21(12-10-20)39(36,37)25(24(31)35)13-14-32(22(33)15-25)23(34)16-1-5-18(30)6-2-16/h1-12,22,33H,13-15,30H2,(H2,31,35)
InChIKeyXQPHIJBFQKUIMD-UHFFFAOYSA-N
XLogP3.33
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 70089988) is 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C(=O)c2ccc(N)cc2)C(O)C1.
What is the InChIKey of 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is XQPHIJBFQKUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6S/c27-26(28,29)17-3-7-19(8-4-17)38-20-9-11-21(12-10-20)39(36,37)25(24(31)35)13-14-32(22(33)15-25)23(34)16-1-5-18(30)6-2-16/h1-12,22,33H,13-15,30H2,(H2,31,35).
What are the key properties of 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobenzoyl)-2-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 70089988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).