(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate

C16H21F3N3O3+ — CID 7422101

IUPAC(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
SMILESC[NH+]1CC[NH+]([C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)[O-])CC1
InChIInChI=1S/C16H20F3N3O3/c1-21-5-7-22(8-6-21)13(15(24)25)10-14(23)20-12-4-2-3-11(9-12)16(17,18)19/h2-4,9,13H,5-8,10H2,1H3,(H,20,23)(H,24,25)/p+1/t13-/m0/s1
InChIKeySYAXHMGABNMNRW-ZDUSSCGKSA-O
MW360.36 g/mol
LogP-2.43
Rot. Bonds5

About (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate

(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate (PubChem CID 7422101) has the molecular formula C16H21F3N3O3+ and a molecular weight of 360.36 g/mol. Its IUPAC name is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
PubChem CID7422101
Molecular FormulaC16H21F3N3O3+
Molecular Weight360.36 g/mol
Exact Mass360.15
IUPAC Name(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
SMILESC[NH+]1CC[NH+]([C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)[O-])CC1
InChIInChI=1S/C16H20F3N3O3/c1-21-5-7-22(8-6-21)13(15(24)25)10-14(23)20-12-4-2-3-11(9-12)16(17,18)19/h2-4,9,13H,5-8,10H2,1H3,(H,20,23)(H,24,25)/p+1/t13-/m0/s1
InChIKeySYAXHMGABNMNRW-ZDUSSCGKSA-O
XLogP-2.43
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 8895949
(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate
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lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
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2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
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2-[acetyl(propan-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
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N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
2-[cyclohexyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1132545
2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 61182416
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8906928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
The IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate (CID 7422101) is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate is C[NH+]1CC[NH+]([C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)[O-])CC1.
What is the InChIKey of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
The InChIKey is SYAXHMGABNMNRW-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H20F3N3O3/c1-21-5-7-22(8-6-21)13(15(24)25)10-14(23)20-12-4-2-3-11(9-12)16(17,18)19/h2-4,9,13H,5-8,10H2,1H3,(H,20,23)(H,24,25)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate?
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate has a molecular weight of 360.36 g/mol, XLogP of -2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 7422101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).