4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide

C25H30F2N4O5 — CID 18726994

IUPAC4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOOCc1ccccc1N1CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H30F2N4O5/c1-34-36-15-18-4-2-3-5-22(18)30-12-8-19(9-13-30)28-10-11-29-24(32)31-23(16-35-25(31)33)17-6-7-20(26)21(27)14-17/h2-7,14,19,23,28H,8-13,15-16H2,1H3,(H,29,32)
InChIKeyDXDZFBBMIICRPA-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.50
Rot. Bonds9

About 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide

4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 18726994) has the molecular formula C25H30F2N4O5 and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID18726994
Molecular FormulaC25H30F2N4O5
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOOCc1ccccc1N1CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H30F2N4O5/c1-34-36-15-18-4-2-3-5-22(18)30-12-8-19(9-13-30)28-10-11-29-24(32)31-23(16-35-25(31)33)17-6-7-20(26)21(27)14-17/h2-7,14,19,23,28H,8-13,15-16H2,1H3,(H,29,32)
InChIKeyDXDZFBBMIICRPA-UHFFFAOYSA-N
XLogP3.50
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide (CID 18726994) is 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide is COOCc1ccccc1N1CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is DXDZFBBMIICRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O5/c1-34-36-15-18-4-2-3-5-22(18)30-12-8-19(9-13-30)28-10-11-29-24(32)31-23(16-35-25(31)33)17-6-7-20(26)21(27)14-17/h2-7,14,19,23,28H,8-13,15-16H2,1H3,(H,29,32).
What are the key properties of 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N-[2-[[1-[2-(methylperoxymethyl)phenyl]piperidin-4-yl]amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 18726994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).