(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide

C22H29FN4O2+2 — CID 9433590

IUPAC(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
SMILESC[C@H](C(=O)N(C)c1ccccc1)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN4O2/c1-17(22(29)25(2)20-9-4-3-5-10-20)27-13-11-26(12-14-27)16-21(28)24-19-8-6-7-18(23)15-19/h3-10,15,17H,11-14,16H2,1-2H3,(H,24,28)/p+2/t17-/m1/s1
InChIKeyRAGGUXVSHZMBPY-QGZVFWFLSA-P
MW400.50 g/mol
LogP-0.40
Rot. Bonds6

About (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide

(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide (PubChem CID 9433590) has the molecular formula C22H29FN4O2+2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
PubChem CID9433590
Molecular FormulaC22H29FN4O2+2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
SMILESC[C@H](C(=O)N(C)c1ccccc1)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN4O2/c1-17(22(29)25(2)20-9-4-3-5-10-20)27-13-11-26(12-14-27)16-21(28)24-19-8-6-7-18(23)15-19/h3-10,15,17H,11-14,16H2,1-2H3,(H,24,28)/p+2/t17-/m1/s1
InChIKeyRAGGUXVSHZMBPY-QGZVFWFLSA-P
XLogP-0.40
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide with MolForge

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Related Compounds

2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9433624
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-N-phenylpropanamide
CID 9433591
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711246
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
3-[(3-fluorophenyl)sulfamoyl]-N,2-dimethyl-N-phenylpropanamide
CID 110417500

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
The IUPAC name of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide (CID 9433590) is (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide is C[C@H](C(=O)N(C)c1ccccc1)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
The InChIKey is RAGGUXVSHZMBPY-QGZVFWFLSA-P. The full InChI is InChI=1S/C22H27FN4O2/c1-17(22(29)25(2)20-9-4-3-5-10-20)27-13-11-26(12-14-27)16-21(28)24-19-8-6-7-18(23)15-19/h3-10,15,17H,11-14,16H2,1-2H3,(H,24,28)/p+2/t17-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide has a molecular weight of 400.50 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 9433590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).