N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

C23H22F3N5O4S — CID 118005626

IUPACN-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C23H22F3N5O4S/c24-23(25,26)18-6-8-19(9-7-18)36(34,35)31-12-10-22(11-13-31,17-4-2-1-3-5-17)29-21-27-14-16(15-28-21)20(32)30-33/h1-9,14-15,33H,10-13H2,(H,30,32)(H,27,28,29)
InChIKeyUHXGACYKMRRJTB-UHFFFAOYSA-N
MW521.52 g/mol
LogP3.41
Rot. Bonds6

About N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 118005626) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID118005626
Molecular FormulaC23H22F3N5O4S
Molecular Weight521.52 g/mol
Exact Mass521.13
IUPAC NameN-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C23H22F3N5O4S/c24-23(25,26)18-6-8-19(9-7-18)36(34,35)31-12-10-22(11-13-31,17-4-2-1-3-5-17)29-21-27-14-16(15-28-21)20(32)30-33/h1-9,14-15,33H,10-13H2,(H,30,32)(H,27,28,29)
InChIKeyUHXGACYKMRRJTB-UHFFFAOYSA-N
XLogP3.41
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
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-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 118005626) is N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is O=C(NO)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is UHXGACYKMRRJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c24-23(25,26)18-6-8-19(9-7-18)36(34,35)31-12-10-22(11-13-31,17-4-2-1-3-5-17)29-21-27-14-16(15-28-21)20(32)30-33/h1-9,14-15,33H,10-13H2,(H,30,32)(H,27,28,29).
What are the key properties of N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118005626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).