(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide

C21H27F2N3O2+2 — CID 9436301

IUPAC(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C21H25F2N3O2/c1-15(21(27)24-19-6-4-3-5-18(19)23)26-11-9-25(10-12-26)14-16-13-17(22)7-8-20(16)28-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)/p+2/t15-/m1/s1
InChIKeyYPZMVRVYUCSWCP-OAHLLOKOSA-P
MW391.46 g/mol
LogP0.28
Rot. Bonds6

About (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide

(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 9436301) has the molecular formula C21H27F2N3O2+2 and a molecular weight of 391.46 g/mol. Its IUPAC name is (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID9436301
Molecular FormulaC21H27F2N3O2+2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C21H25F2N3O2/c1-15(21(27)24-19-6-4-3-5-18(19)23)26-11-9-25(10-12-26)14-16-13-17(22)7-8-20(16)28-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)/p+2/t15-/m1/s1
InChIKeyYPZMVRVYUCSWCP-OAHLLOKOSA-P
XLogP0.28
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2R)-N-(2-fluorophenyl)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047010
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 9436385
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720804
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886
(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9494150
(2R)-N-(2-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774209
(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774459

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide (CID 9436301) is (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide is COc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is YPZMVRVYUCSWCP-OAHLLOKOSA-P. The full InChI is InChI=1S/C21H25F2N3O2/c1-15(21(27)24-19-6-4-3-5-18(19)23)26-11-9-25(10-12-26)14-16-13-17(22)7-8-20(16)28-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)/p+2/t15-/m1/s1.
What are the key properties of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 391.46 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 9436301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).