N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C26H28FN5O3 — CID 23403834

IUPACN-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3cc(C)c(CNCc4ccncn4)cc3C)c(F)c2)C(=O)O1
InChIInChI=1S/C26H28FN5O3/c1-16-9-24(17(2)8-19(16)11-29-12-20-6-7-28-15-31-20)23-5-4-21(10-25(23)27)32-14-22(35-26(32)34)13-30-18(3)33/h4-10,15,22,29H,11-14H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyBPGPOVJHCVNYHV-QFIPXVFZSA-N
MW477.54 g/mol
LogP3.65
Rot. Bonds8

About N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403834) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23403834
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC NameN-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3cc(C)c(CNCc4ccncn4)cc3C)c(F)c2)C(=O)O1
InChIInChI=1S/C26H28FN5O3/c1-16-9-24(17(2)8-19(16)11-29-12-20-6-7-28-15-31-20)23-5-4-21(10-25(23)27)32-14-22(35-26(32)34)13-30-18(3)33/h4-10,15,22,29H,11-14H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyBPGPOVJHCVNYHV-QFIPXVFZSA-N
XLogP3.65
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403834) is N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3cc(C)c(CNCc4ccncn4)cc3C)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is BPGPOVJHCVNYHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16-9-24(17(2)8-19(16)11-29-12-20-6-7-28-15-31-20)23-5-4-21(10-25(23)27)32-14-22(35-26(32)34)13-30-18(3)33/h4-10,15,22,29H,11-14H2,1-3H3,(H,30,33)/t22-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 477.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2,5-dimethyl-4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).