(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C21H28FN3O+2 — CID 9266234

IUPAC(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H26FN3O/c1-16-4-3-5-18(14-16)15-24-10-12-25(13-11-24)17(2)21(26)23-20-8-6-19(22)7-9-20/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,26)/p+2/t17-/m1/s1
InChIKeyLTTPBPUQCISNGP-QGZVFWFLSA-P
MW357.47 g/mol
LogP0.44
Rot. Bonds5

About (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9266234) has the molecular formula C21H28FN3O+2 and a molecular weight of 357.47 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9266234
Molecular FormulaC21H28FN3O+2
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H26FN3O/c1-16-4-3-5-18(14-16)15-24-10-12-25(13-11-24)17(2)21(26)23-20-8-6-19(22)7-9-20/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,26)/p+2/t17-/m1/s1
InChIKeyLTTPBPUQCISNGP-QGZVFWFLSA-P
XLogP0.44
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
CID 9103828
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9126958
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9266234) is (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is Cc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1.
What is the InChIKey of (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is LTTPBPUQCISNGP-QGZVFWFLSA-P. The full InChI is InChI=1S/C21H26FN3O/c1-16-4-3-5-18(14-16)15-24-10-12-25(13-11-24)17(2)21(26)23-20-8-6-19(22)7-9-20/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,26)/p+2/t17-/m1/s1.
What are the key properties of (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 357.47 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9266234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).