N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C27H28F4N4O4 — CID 20653250

IUPACN-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOCC1OC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H28F4N4O4/c1-38-15-23-24(17-3-6-20(29)22(31)13-17)35(26(37)39-23)25(36)33-9-2-10-34-11-7-27(16-32,8-12-34)19-5-4-18(28)14-21(19)30/h3-6,13-14,23-24H,2,7-12,15H2,1H3,(H,33,36)
InChIKeyGVHXODGBKDSNQA-UHFFFAOYSA-N
MW548.54 g/mol
LogP4.41
Rot. Bonds8

About N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 20653250) has the molecular formula C27H28F4N4O4 and a molecular weight of 548.54 g/mol. Its IUPAC name is N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID20653250
Molecular FormulaC27H28F4N4O4
Molecular Weight548.54 g/mol
Exact Mass548.20
IUPAC NameN-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOCC1OC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H28F4N4O4/c1-38-15-23-24(17-3-6-20(29)22(31)13-17)35(26(37)39-23)25(36)33-9-2-10-34-11-7-27(16-32,8-12-34)19-5-4-18(28)14-21(19)30/h3-6,13-14,23-24H,2,7-12,15H2,1H3,(H,33,36)
InChIKeyGVHXODGBKDSNQA-UHFFFAOYSA-N
XLogP4.41
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 20653250) is N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is COCC1OC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is GVHXODGBKDSNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O4/c1-38-15-23-24(17-3-6-20(29)22(31)13-17)35(26(37)39-23)25(36)33-9-2-10-34-11-7-27(16-32,8-12-34)19-5-4-18(28)14-21(19)30/h3-6,13-14,23-24H,2,7-12,15H2,1H3,(H,33,36).
What are the key properties of N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 548.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 20653250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).