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

C21H26ClF2N3O2+2 — CID 9436297

IUPAC(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H24ClF2N3O2/c1-14(21(28)25-19-5-3-17(24)12-18(19)22)27-9-7-26(8-10-27)13-15-11-16(23)4-6-20(15)29-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,28)/p+2/t14-/m1/s1
InChIKeyRLNVGFLTZIPTSJ-CQSZACIVSA-P
MW425.91 g/mol
LogP0.94
Rot. Bonds6

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

(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9436297) has the molecular formula C21H26ClF2N3O2+2 and a molecular weight of 425.91 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9436297
Molecular FormulaC21H26ClF2N3O2+2
Molecular Weight425.91 g/mol
Exact Mass425.17
IUPAC Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H24ClF2N3O2/c1-14(21(28)25-19-5-3-17(24)12-18(19)22)27-9-7-26(8-10-27)13-15-11-16(23)4-6-20(15)29-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,28)/p+2/t14-/m1/s1
InChIKeyRLNVGFLTZIPTSJ-CQSZACIVSA-P
XLogP0.94
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 50.94
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-fluorophenyl)propanamide
CID 9436301
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008816
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008818
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 9436385
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8774379
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 9275287
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9436297) is (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is RLNVGFLTZIPTSJ-CQSZACIVSA-P. The full InChI is InChI=1S/C21H24ClF2N3O2/c1-14(21(28)25-19-5-3-17(24)12-18(19)22)27-9-7-26(8-10-27)13-15-11-16(23)4-6-20(15)29-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,28)/p+2/t14-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 425.91 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9436297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).