4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid

C18H25F3N2O2 — CID 135259907

IUPAC4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1CCCC(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-13-10-22(12-15-4-6-16(7-5-15)17(24)25)11-14(2)23(13)9-3-8-18(19,20)21/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,25)/t13-,14+
InChIKeyGGHPBRLUPQUQEO-OKILXGFUSA-N
MW358.40 g/mol
LogP3.62
Rot. Bonds6

About 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid

4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 135259907) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID135259907
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1CCCC(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-13-10-22(12-15-4-6-16(7-5-15)17(24)25)11-14(2)23(13)9-3-8-18(19,20)21/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,25)/t13-,14+
InChIKeyGGHPBRLUPQUQEO-OKILXGFUSA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269852
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid (CID 135259907) is 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1CCCC(F)(F)F.
What is the InChIKey of 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is GGHPBRLUPQUQEO-OKILXGFUSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-13-10-22(12-15-4-6-16(7-5-15)17(24)25)11-14(2)23(13)9-3-8-18(19,20)21/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,25)/t13-,14+.
What are the key properties of 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid?
4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 358.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).