4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one

C19H25ClFN3O3 — CID 66645727

IUPAC4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one
SMILESC[C@@H]1C[C@@H](C(N)CN2CC(=O)N(c3cc(F)ccc3Cl)CC2(C)C)OC1=O
InChIInChI=1S/C19H25ClFN3O3/c1-11-6-16(27-18(11)26)14(22)8-23-9-17(25)24(10-19(23,2)3)15-7-12(21)4-5-13(15)20/h4-5,7,11,14,16H,6,8-10,22H2,1-3H3/t11-,14?,16+/m1/s1
InChIKeyHGMHDDUZDSKMJG-DMPVCAQSSA-N
MW397.88 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one

4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one (PubChem CID 66645727) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one
PubChem CID66645727
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one
SMILESC[C@@H]1C[C@@H](C(N)CN2CC(=O)N(c3cc(F)ccc3Cl)CC2(C)C)OC1=O
InChIInChI=1S/C19H25ClFN3O3/c1-11-6-16(27-18(11)26)14(22)8-23-9-17(25)24(10-19(23,2)3)15-7-12(21)4-5-13(15)20/h4-5,7,11,14,16H,6,8-10,22H2,1-3H3/t11-,14?,16+/m1/s1
InChIKeyHGMHDDUZDSKMJG-DMPVCAQSSA-N
XLogP2.19
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one (CID 66645727) is 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one is C[C@@H]1C[C@@H](C(N)CN2CC(=O)N(c3cc(F)ccc3Cl)CC2(C)C)OC1=O.
What is the InChIKey of 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one?
The InChIKey is HGMHDDUZDSKMJG-DMPVCAQSSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-11-6-16(27-18(11)26)14(22)8-23-9-17(25)24(10-19(23,2)3)15-7-12(21)4-5-13(15)20/h4-5,7,11,14,16H,6,8-10,22H2,1-3H3/t11-,14?,16+/m1/s1.
What are the key properties of 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one?
4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one has a molecular weight of 397.88 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one is sourced from PubChem (CID 66645727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).