N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C29H37F2N3O3 — CID 22048765

IUPACN-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCCN3C(=O)OCC3c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C29H37F2N3O3/c1-20(2)28(35)32-24-8-6-7-22(17-24)21-11-15-33(16-12-21)13-4-3-5-14-34-27(19-37-29(34)36)23-9-10-25(30)26(31)18-23/h6-10,17-18,20-21,27H,3-5,11-16,19H2,1-2H3,(H,32,35)
InChIKeySTPOQYKHTBGHHX-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.10
Rot. Bonds10

About N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048765) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048765
Molecular FormulaC29H37F2N3O3
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC NameN-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCCN3C(=O)OCC3c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C29H37F2N3O3/c1-20(2)28(35)32-24-8-6-7-22(17-24)21-11-15-33(16-12-21)13-4-3-5-14-34-27(19-37-29(34)36)23-9-10-25(30)26(31)18-23/h6-10,17-18,20-21,27H,3-5,11-16,19H2,1-2H3,(H,32,35)
InChIKeySTPOQYKHTBGHHX-UHFFFAOYSA-N
XLogP6.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048765) is N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCCN3C(=O)OCC3c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is STPOQYKHTBGHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-20(2)28(35)32-24-8-6-7-22(17-24)21-11-15-33(16-12-21)13-4-3-5-14-34-27(19-37-29(34)36)23-9-10-25(30)26(31)18-23/h6-10,17-18,20-21,27H,3-5,11-16,19H2,1-2H3,(H,32,35).
What are the key properties of N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 513.63 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).