(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C21H25F3N3O+ — CID 8725347

IUPAC(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O/c1-15-5-3-4-6-19(15)27-13-11-26(12-14-27)16(2)20(28)25-18-9-7-17(8-10-18)21(22,23)24/h3-10,16H,11-14H2,1-2H3,(H,25,28)/p+1/t16-/m0/s1
InChIKeyOOUNHDFJYCBPRS-INIZCTEOSA-O
MW392.45 g/mol
LogP2.75
Rot. Bonds4

About (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 8725347) has the molecular formula C21H25F3N3O+ and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID8725347
Molecular FormulaC21H25F3N3O+
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O/c1-15-5-3-4-6-19(15)27-13-11-26(12-14-27)16(2)20(28)25-18-9-7-17(8-10-18)21(22,23)24/h3-10,16H,11-14H2,1-2H3,(H,25,28)/p+1/t16-/m0/s1
InChIKeyOOUNHDFJYCBPRS-INIZCTEOSA-O
XLogP2.75
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-(2-methylphenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8725348
(2R)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 8725307
1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134500
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725879
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
(2S)-2-[4-(2-methylphenyl)piperazin-1-yl]-N-phenylpropanamide
CID 8725198
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 8725347) is (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is Cc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OOUNHDFJYCBPRS-INIZCTEOSA-O. The full InChI is InChI=1S/C21H24F3N3O/c1-15-5-3-4-6-19(15)27-13-11-26(12-14-27)16(2)20(28)25-18-9-7-17(8-10-18)21(22,23)24/h3-10,16H,11-14H2,1-2H3,(H,25,28)/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 392.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8725347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).