4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid

C22H27FN6O4 — CID 139507625

IUPAC4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2CF)n1)c1ccc(CN2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27FN6O4/c1-15(25-20-24-7-6-19(26-20)29-18(12-23)14-33-22(29)32)17-4-2-16(3-5-17)13-27-8-10-28(11-9-27)21(30)31/h2-7,15,18H,8-14H2,1H3,(H,30,31)(H,24,25,26)/t15-,18?/m0/s1
InChIKeyYAOAVGXWCVEWEX-BUSXIPJBSA-N
MW458.49 g/mol
LogP2.74
Rot. Bonds7

About 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 139507625) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID139507625
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2CF)n1)c1ccc(CN2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27FN6O4/c1-15(25-20-24-7-6-19(26-20)29-18(12-23)14-33-22(29)32)17-4-2-16(3-5-17)13-27-8-10-28(11-9-27)21(30)31/h2-7,15,18H,8-14H2,1H3,(H,30,31)(H,24,25,26)/t15-,18?/m0/s1
InChIKeyYAOAVGXWCVEWEX-BUSXIPJBSA-N
XLogP2.74
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507547
(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507540
tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 139526521
(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507672
4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507520
3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479123
4-[[4-[1-[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-fluoroethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 139507617
3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479611
(4S)-3-[2-[[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730160
3-[2-[1-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123577623
(4S)-3-[2-[[(1S)-1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489762
(4S)-3-[2-[[(1S)-1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 118873898

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid (CID 139507625) is 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid is C[C@H](Nc1nccc(N2C(=O)OCC2CF)n1)c1ccc(CN2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is YAOAVGXWCVEWEX-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-15(25-20-24-7-6-19(26-20)29-18(12-23)14-33-22(29)32)17-4-2-16(3-5-17)13-27-8-10-28(11-9-27)21(30)31/h2-7,15,18H,8-14H2,1H3,(H,30,31)(H,24,25,26)/t15-,18?/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139507625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).