(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

C18H26F3N3O2 — CID 67241522

IUPAC(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)CN(Cc2ccc(N)cc2C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C18H26F3N3O2/c1-16(2,3)17(4)11-23(7-8-24(17)15(25)26)10-12-5-6-13(22)9-14(12)18(19,20)21/h5-6,9H,7-8,10-11,22H2,1-4H3,(H,25,26)/t17-/m1/s1
InChIKeyKSMXYBAPVKLDPP-QGZVFWFLSA-N
MW373.42 g/mol
LogP3.89
Rot. Bonds2

About (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (PubChem CID 67241522) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
PubChem CID67241522
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)CN(Cc2ccc(N)cc2C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C18H26F3N3O2/c1-16(2,3)17(4)11-23(7-8-24(17)15(25)26)10-12-5-6-13(22)9-14(12)18(19,20)21/h5-6,9H,7-8,10-11,22H2,1-4H3,(H,25,26)/t17-/m1/s1
InChIKeyKSMXYBAPVKLDPP-QGZVFWFLSA-N
XLogP3.89
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81116639
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
2-[4-amino-2-(trifluoromethyl)phenyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 69248046
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 165404222
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797152
(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 87322055
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
4-[[3-[dimethyl(propan-2-yl)silyl]oxypiperidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 90135394

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (CID 67241522) is (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is CC(C)(C)[C@@]1(C)CN(Cc2ccc(N)cc2C(F)(F)F)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The InChIKey is KSMXYBAPVKLDPP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-16(2,3)17(4)11-23(7-8-24(17)15(25)26)10-12-5-6-13(22)9-14(12)18(19,20)21/h5-6,9H,7-8,10-11,22H2,1-4H3,(H,25,26)/t17-/m1/s1.
What are the key properties of (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67241522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).