3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide

C22H23F2N5O2S — CID 135357701

IUPAC3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H23F2N5O2S/c1-28-20(15-7-5-14(6-8-15)13-29-9-3-2-4-10-29)25-26-22(28)32-19-17(23)11-16(12-18(19)24)21(30)27-31/h5-8,11-12,31H,2-4,9-10,13H2,1H3,(H,27,30)
InChIKeySHNJZAGASSZXSM-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.02
Rot. Bonds6

About 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide

3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide (PubChem CID 135357701) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide
PubChem CID135357701
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H23F2N5O2S/c1-28-20(15-7-5-14(6-8-15)13-29-9-3-2-4-10-29)25-26-22(28)32-19-17(23)11-16(12-18(19)24)21(30)27-31/h5-8,11-12,31H,2-4,9-10,13H2,1H3,(H,27,30)
InChIKeySHNJZAGASSZXSM-UHFFFAOYSA-N
XLogP4.02
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.02
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 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The IUPAC name of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide (CID 135357701) is 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide is Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The InChIKey is SHNJZAGASSZXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-28-20(15-7-5-14(6-8-15)13-29-9-3-2-4-10-29)25-26-22(28)32-19-17(23)11-16(12-18(19)24)21(30)27-31/h5-8,11-12,31H,2-4,9-10,13H2,1H3,(H,27,30).
What are the key properties of 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide?
3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide has a molecular weight of 459.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-hydroxy-4-[[4-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]benzamide is sourced from PubChem (CID 135357701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).