N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C22H34F3N3O4 — CID 166296068

IUPACN-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](O)CN1CCN(C(=O)Nc2c(C)cc(C(C)C)cc2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O2.C2HF3O2/c1-6-18(24)13-22-7-9-23(10-8-22)20(25)21-19-15(4)11-17(14(2)3)12-16(19)5;3-2(4,5)1(6)7/h11-12,14,18,24H,6-10,13H2,1-5H3,(H,21,25);(H,6,7)/t18-;/m0./s1
InChIKeyQDOOWFMWQQEBCX-FERBBOLQSA-N
MW461.53 g/mol
LogP3.98
Rot. Bonds5

About N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166296068) has the molecular formula C22H34F3N3O4 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166296068
Molecular FormulaC22H34F3N3O4
Molecular Weight461.53 g/mol
Exact Mass461.25
IUPAC NameN-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](O)CN1CCN(C(=O)Nc2c(C)cc(C(C)C)cc2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O2.C2HF3O2/c1-6-18(24)13-22-7-9-23(10-8-22)20(25)21-19-15(4)11-17(14(2)3)12-16(19)5;3-2(4,5)1(6)7/h11-12,14,18,24H,6-10,13H2,1-5H3,(H,21,25);(H,6,7)/t18-;/m0./s1
InChIKeyQDOOWFMWQQEBCX-FERBBOLQSA-N
XLogP3.98
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(2S)-2-hydroxybutyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 97025685
4-pentyl-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113110801
4-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113107050
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95613160
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
CID 47223457
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 95613238
N-(2,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110798
N-(3-fluoro-4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
CID 17087629
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 95341824
N-(2,6-dibromo-4-propan-2-ylphenyl)morpholine-4-carboxamide
CID 3810125
[(2R)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 95613270

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 166296068) is N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](O)CN1CCN(C(=O)Nc2c(C)cc(C(C)C)cc2C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QDOOWFMWQQEBCX-FERBBOLQSA-N. The full InChI is InChI=1S/C20H33N3O2.C2HF3O2/c1-6-18(24)13-22-7-9-23(10-8-22)20(25)21-19-15(4)11-17(14(2)3)12-16(19)5;3-2(4,5)1(6)7/h11-12,14,18,24H,6-10,13H2,1-5H3,(H,21,25);(H,6,7)/t18-;/m0./s1.
What are the key properties of N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-4-propan-2-ylphenyl)-4-[(2S)-2-hydroxybutyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166296068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).