2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide

C22H22FN5O4S — CID 118005832

IUPAC2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C22H22FN5O4S/c23-18-7-4-8-19(13-18)33(31,32)28-11-9-22(10-12-28,17-5-2-1-3-6-17)26-21-24-14-16(15-25-21)20(29)27-30/h1-8,13-15,30H,9-12H2,(H,27,29)(H,24,25,26)
InChIKeyTYLUVDVYTNYCKJ-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.53
Rot. Bonds6

About 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide

2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 118005832) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID118005832
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Name2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C22H22FN5O4S/c23-18-7-4-8-19(13-18)33(31,32)28-11-9-22(10-12-28,17-5-2-1-3-6-17)26-21-24-14-16(15-25-21)20(29)27-30/h1-8,13-15,30H,9-12H2,(H,27,29)(H,24,25,26)
InChIKeyTYLUVDVYTNYCKJ-UHFFFAOYSA-N
XLogP2.53
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.53
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 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide (CID 118005832) is 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is TYLUVDVYTNYCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c23-18-7-4-8-19(13-18)33(31,32)28-11-9-22(10-12-28,17-5-2-1-3-6-17)26-21-24-14-16(15-25-21)20(29)27-30/h1-8,13-15,30H,9-12H2,(H,27,29)(H,24,25,26).
What are the key properties of 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 118005832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).