3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C19H25F2N3O3 — CID 92501839

IUPAC3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESO=C(CCN(C[C@@H]1CCCO1)C(=O)c1ccc(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C19H25F2N3O3/c20-16-4-3-14(12-17(16)21)19(26)24(13-15-2-1-11-27-15)8-5-18(25)23-9-6-22-7-10-23/h3-4,12,15,22H,1-2,5-11,13H2/t15-/m0/s1
InChIKeyCHFCKUNIOFYHJJ-HNNXBMFYSA-N
MW381.42 g/mol
LogP1.41
Rot. Bonds6

About 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 92501839) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID92501839
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESO=C(CCN(C[C@@H]1CCCO1)C(=O)c1ccc(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C19H25F2N3O3/c20-16-4-3-14(12-17(16)21)19(26)24(13-15-2-1-11-27-15)8-5-18(25)23-9-6-22-7-10-23/h3-4,12,15,22H,1-2,5-11,13H2/t15-/m0/s1
InChIKeyCHFCKUNIOFYHJJ-HNNXBMFYSA-N
XLogP1.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779448
4-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92746827
4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92723683
4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071292
3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 50779637
3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057537
3,4-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60601065
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-chloro-N-cyclopropyl-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779560
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078074
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073807
2,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073808

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 92501839) is 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is O=C(CCN(C[C@@H]1CCCO1)C(=O)c1ccc(F)c(F)c1)N1CCNCC1.
What is the InChIKey of 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is CHFCKUNIOFYHJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c20-16-4-3-14(12-17(16)21)19(26)24(13-15-2-1-11-27-15)8-5-18(25)23-9-6-22-7-10-23/h3-4,12,15,22H,1-2,5-11,13H2/t15-/m0/s1.
What are the key properties of 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 381.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 92501839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).