(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride

C18H27ClF3N3O2 — CID 142764606

IUPAC(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride
SMILESCC(C)(N)[C@@](C)(C(=O)O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C18H26F3N3O2.ClH/c1-16(2,22)17(3,15(25)26)24-10-8-23(9-11-24)12-13-4-6-14(7-5-13)18(19,20)21;/h4-7H,8-12,22H2,1-3H3,(H,25,26);1H/t17-;/m1./s1
InChIKeyVUUWNVNFECCPBB-UNTBIKODSA-N
MW409.88 g/mol
LogP2.83
Rot. Bonds5

About (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride

(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride (PubChem CID 142764606) has the molecular formula C18H27ClF3N3O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride
PubChem CID142764606
Molecular FormulaC18H27ClF3N3O2
Molecular Weight409.88 g/mol
Exact Mass409.17
IUPAC Name(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride
SMILESCC(C)(N)[C@@](C)(C(=O)O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C18H26F3N3O2.ClH/c1-16(2,22)17(3,15(25)26)24-10-8-23(9-11-24)12-13-4-6-14(7-5-13)18(19,20)21;/h4-7H,8-12,22H2,1-3H3,(H,25,26);1H/t17-;/m1./s1
InChIKeyVUUWNVNFECCPBB-UNTBIKODSA-N
XLogP2.83
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride with MolForge

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Related Compounds

4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
CID 129415016
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
(2S)-N-carbamoyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 30956417
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]acetamide
CID 139542607
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
N-propan-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 155975106
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride?
The IUPAC name of (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride (CID 142764606) is (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride is CC(C)(N)[C@@](C)(C(=O)O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride?
The InChIKey is VUUWNVNFECCPBB-UNTBIKODSA-N. The full InChI is InChI=1S/C18H26F3N3O2.ClH/c1-16(2,22)17(3,15(25)26)24-10-8-23(9-11-24)12-13-4-6-14(7-5-13)18(19,20)21;/h4-7H,8-12,22H2,1-3H3,(H,25,26);1H/t17-;/m1./s1.
What are the key properties of (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride?
(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride has a molecular weight of 409.88 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 142764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).