4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid

C21H23F3N2O2 — CID 167874854

IUPAC4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-3-1-2-16(12-18)14-26-10-8-19(9-11-26)25-13-15-4-6-17(7-5-15)20(27)28/h1-7,12,19,25H,8-11,13-14H2,(H,27,28)
InChIKeyRKBNUNAGFKLTGS-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.16
Rot. Bonds6

About 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid

4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid (PubChem CID 167874854) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
PubChem CID167874854
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-3-1-2-16(12-18)14-26-10-8-19(9-11-26)25-13-15-4-6-17(7-5-15)20(27)28/h1-7,12,19,25H,8-11,13-14H2,(H,27,28)
InChIKeyRKBNUNAGFKLTGS-UHFFFAOYSA-N
XLogP4.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 55945248
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
4-(cyclopropylsulfamoyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946520
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
3-[4-(benzylamino)piperidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 146147993
4-(dimethylsulfamoyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946515
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid (CID 167874854) is 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is RKBNUNAGFKLTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)18-3-1-2-16(12-18)14-26-10-8-19(9-11-26)25-13-15-4-6-17(7-5-15)20(27)28/h1-7,12,19,25H,8-11,13-14H2,(H,27,28).
What are the key properties of 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid?
4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 392.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 167874854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).