4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide

C28H33ClFN5O2 — CID 58997124

IUPAC4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccc(F)cc1)C1CCN(C(=O)NO)CC1
InChIInChI=1S/C28H33ClFN5O2/c1-19-15-21(29)16-32-25(19)17-35(23-10-13-34(14-11-23)27(36)33-37)18-26-24(5-4-12-31-26)28(2,3)20-6-8-22(30)9-7-20/h4-9,12,15-16,23,37H,10-11,13-14,17-18H2,1-3H3,(H,33,36)
InChIKeyXDWZMEKBOBERNZ-UHFFFAOYSA-N
MW526.06 g/mol
LogP5.47
Rot. Bonds7

About 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide

4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide (PubChem CID 58997124) has the molecular formula C28H33ClFN5O2 and a molecular weight of 526.06 g/mol. Its IUPAC name is 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide
PubChem CID58997124
Molecular FormulaC28H33ClFN5O2
Molecular Weight526.06 g/mol
Exact Mass525.23
IUPAC Name4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccc(F)cc1)C1CCN(C(=O)NO)CC1
InChIInChI=1S/C28H33ClFN5O2/c1-19-15-21(29)16-32-25(19)17-35(23-10-13-34(14-11-23)27(36)33-37)18-26-24(5-4-12-31-26)28(2,3)20-6-8-22(30)9-7-20/h4-9,12,15-16,23,37H,10-11,13-14,17-18H2,1-3H3,(H,33,36)
InChIKeyXDWZMEKBOBERNZ-UHFFFAOYSA-N
XLogP5.47
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.06
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide?
The IUPAC name of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide (CID 58997124) is 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide is Cc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccc(F)cc1)C1CCN(C(=O)NO)CC1.
What is the InChIKey of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide?
The InChIKey is XDWZMEKBOBERNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O2/c1-19-15-21(29)16-32-25(19)17-35(23-10-13-34(14-11-23)27(36)33-37)18-26-24(5-4-12-31-26)28(2,3)20-6-8-22(30)9-7-20/h4-9,12,15-16,23,37H,10-11,13-14,17-18H2,1-3H3,(H,33,36).
What are the key properties of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide?
4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide has a molecular weight of 526.06 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]-N-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 58997124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).