N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H25FN6O3 — CID 11317517

IUPACN-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(C#N)(Nc4ccccc4C#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H25FN6O3/c1-17(33)29-14-20-15-32(24(34)35-20)19-6-7-23(21(26)12-19)31-10-8-25(16-28,9-11-31)30-22-5-3-2-4-18(22)13-27/h2-7,12,20,30H,8-11,14-15H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyJBPDEMZEXDIDJW-FQEVSTJZSA-N
MW476.51 g/mol
LogP3.13
Rot. Bonds6

About N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11317517) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11317517
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC NameN-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(C#N)(Nc4ccccc4C#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H25FN6O3/c1-17(33)29-14-20-15-32(24(34)35-20)19-6-7-23(21(26)12-19)31-10-8-25(16-28,9-11-31)30-22-5-3-2-4-18(22)13-27/h2-7,12,20,30H,8-11,14-15H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyJBPDEMZEXDIDJW-FQEVSTJZSA-N
XLogP3.13
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11317517) is N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCC(C#N)(Nc4ccccc4C#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is JBPDEMZEXDIDJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-17(33)29-14-20-15-32(24(34)35-20)19-6-7-23(21(26)12-19)31-10-8-25(16-28,9-11-31)30-22-5-3-2-4-18(22)13-27/h2-7,12,20,30H,8-11,14-15H2,1H3,(H,29,33)/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 476.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-cyano-4-(2-cyanoanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11317517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).