4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide

C28H27F2N5O2S — CID 135357275

IUPAC4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H27F2N5O2S/c1-34-26(31-32-27(34)38-24-22(29)16-20(17-23(24)30)25(36)33-37)28(21-10-6-3-7-11-21)12-14-35(15-13-28)18-19-8-4-2-5-9-19/h2-11,16-17,37H,12-15,18H2,1H3,(H,33,36)
InChIKeyFIMNANSLMVIHGY-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.95
Rot. Bonds7

About 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide

4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (PubChem CID 135357275) has the molecular formula C28H27F2N5O2S and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
PubChem CID135357275
Molecular FormulaC28H27F2N5O2S
Molecular Weight535.62 g/mol
Exact Mass535.19
IUPAC Name4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H27F2N5O2S/c1-34-26(31-32-27(34)38-24-22(29)16-20(17-23(24)30)25(36)33-37)28(21-10-6-3-7-11-21)12-14-35(15-13-28)18-19-8-4-2-5-9-19/h2-11,16-17,37H,12-15,18H2,1H3,(H,33,36)
InChIKeyFIMNANSLMVIHGY-UHFFFAOYSA-N
XLogP4.95
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.95
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 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The IUPAC name of 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (CID 135357275) is 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
The InChIKey is FIMNANSLMVIHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2S/c1-34-26(31-32-27(34)38-24-22(29)16-20(17-23(24)30)25(36)33-37)28(21-10-6-3-7-11-21)12-14-35(15-13-28)18-19-8-4-2-5-9-19/h2-11,16-17,37H,12-15,18H2,1H3,(H,33,36).
What are the key properties of 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?
4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide has a molecular weight of 535.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-benzyl-4-phenylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is sourced from PubChem (CID 135357275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).