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

C22H35FN4O2+2 — CID 9433624

IUPAC2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESC[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H33FN4O2/c1-16-6-4-7-17(2)27(16)22(29)18(3)26-12-10-25(11-13-26)15-21(28)24-20-9-5-8-19(23)14-20/h5,8-9,14,16-18H,4,6-7,10-13,15H2,1-3H3,(H,24,28)/p+2/t16-,17-,18+/m0/s1
InChIKeyNXKFMFJTDVUSMI-OKZBNKHCSA-P
MW406.55 g/mol
LogP-0.27
Rot. Bonds5

About 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

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 (PubChem CID 9433624) has the molecular formula C22H35FN4O2+2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9433624
Molecular FormulaC22H35FN4O2+2
Molecular Weight406.55 g/mol
Exact Mass406.27
IUPAC Name2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESC[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H33FN4O2/c1-16-6-4-7-17(2)27(16)22(29)18(3)26-12-10-25(11-13-26)15-21(28)24-20-9-5-8-19(23)14-20/h5,8-9,14,16-18H,4,6-7,10-13,15H2,1-3H3,(H,24,28)/p+2/t16-,17-,18+/m0/s1
InChIKeyNXKFMFJTDVUSMI-OKZBNKHCSA-P
XLogP-0.27
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9433590
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9433625
2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690487
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
N-(3-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2698019
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711246
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711182
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
N-(3-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406583
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 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?
The InChIKey is NXKFMFJTDVUSMI-OKZBNKHCSA-P. The full InChI is InChI=1S/C22H33FN4O2/c1-16-6-4-7-17(2)27(16)22(29)18(3)26-12-10-25(11-13-26)15-21(28)24-20-9-5-8-19(23)14-20/h5,8-9,14,16-18H,4,6-7,10-13,15H2,1-3H3,(H,24,28)/p+2/t16-,17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 406.55 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9433624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).