2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid

C17H22ClF3N2O2 — CID 122043079

IUPAC2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22ClF3N2O2/c1-2-23(11-16(24)25)13-5-7-22(8-6-13)10-12-3-4-15(18)14(9-12)17(19,20)21/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,24,25)
InChIKeyOSENWGPVDAHJOS-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.73
Rot. Bonds6

About 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid

2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122043079) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122043079
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC Name2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22ClF3N2O2/c1-2-23(11-16(24)25)13-5-7-22(8-6-13)10-12-3-4-15(18)14(9-12)17(19,20)21/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,24,25)
InChIKeyOSENWGPVDAHJOS-UHFFFAOYSA-N
XLogP3.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122043129
2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043247
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[ethyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043217
2-[ethyl-[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043070
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103
2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-[ethyl-[1-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-yl]amino]acetic acid
CID 122043248
3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 44581088
1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449081

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid (CID 122043079) is 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is OSENWGPVDAHJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2/c1-2-23(11-16(24)25)13-5-7-22(8-6-13)10-12-3-4-15(18)14(9-12)17(19,20)21/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 378.82 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122043079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).