(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C20H23F3N3O2+ — CID 2552521

IUPAC(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H22F3N3O2/c1-13(20(27)24-15-8-7-14(21)18(22)19(15)23)25-9-11-26(12-10-25)16-5-3-4-6-17(16)28-2/h3-8,13H,9-12H2,1-2H3,(H,24,27)/p+1/t13-/m0/s1
InChIKeyCNWDUBRJBPPQDN-ZDUSSCGKSA-O
MW394.42 g/mol
LogP1.84
Rot. Bonds5

About (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2552521) has the molecular formula C20H23F3N3O2+ and a molecular weight of 394.42 g/mol. Its IUPAC name is (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2552521
Molecular FormulaC20H23F3N3O2+
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H22F3N3O2/c1-13(20(27)24-15-8-7-14(21)18(22)19(15)23)25-9-11-26(12-10-25)16-5-3-4-6-17(16)28-2/h3-8,13H,9-12H2,1-2H3,(H,24,27)/p+1/t13-/m0/s1
InChIKeyCNWDUBRJBPPQDN-ZDUSSCGKSA-O
XLogP1.84
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249244
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2442918
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 2552521) is (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is CNWDUBRJBPPQDN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H22F3N3O2/c1-13(20(27)24-15-8-7-14(21)18(22)19(15)23)25-9-11-26(12-10-25)16-5-3-4-6-17(16)28-2/h3-8,13H,9-12H2,1-2H3,(H,24,27)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 394.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2552521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).