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

C27H28F4N4O3 — CID 20653248

IUPACN-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCCC1OC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H28F4N4O3/c1-2-23-24(17-4-7-20(29)22(31)14-17)35(26(37)38-23)25(36)33-10-3-11-34-12-8-27(16-32,9-13-34)19-6-5-18(28)15-21(19)30/h4-7,14-15,23-24H,2-3,8-13H2,1H3,(H,33,36)
InChIKeyYNTWPGCOTMPNRP-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.17
Rot. Bonds7

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

N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 20653248) has the molecular formula C27H28F4N4O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-ethyl-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-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID20653248
Molecular FormulaC27H28F4N4O3
Molecular Weight532.54 g/mol
Exact Mass532.21
IUPAC NameN-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCCC1OC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H28F4N4O3/c1-2-23-24(17-4-7-20(29)22(31)14-17)35(26(37)38-23)25(36)33-10-3-11-34-12-8-27(16-32,9-13-34)19-6-5-18(28)15-21(19)30/h4-7,14-15,23-24H,2-3,8-13H2,1H3,(H,33,36)
InChIKeyYNTWPGCOTMPNRP-UHFFFAOYSA-N
XLogP5.17
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-ethyl-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-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 20653248) is N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-ethyl-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-ethyl-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-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide is CCC1OC(=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-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is YNTWPGCOTMPNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O3/c1-2-23-24(17-4-7-20(29)22(31)14-17)35(26(37)38-23)25(36)33-10-3-11-34-12-8-27(16-32,9-13-34)19-6-5-18(28)15-21(19)30/h4-7,14-15,23-24H,2-3,8-13H2,1H3,(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-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide?
N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-5-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 20653248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).