(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride

C27H33ClF3NO5 — CID 160924298

IUPAC(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
SMILESC.CCOc1ccc(COc2ccc3c(c2)OCC(CN2CCC[C@@H](C(=O)O)C2)=C3)cc1C(F)(F)F.Cl
InChIInChI=1S/C26H28F3NO5.CH4.ClH/c1-2-33-23-8-5-17(11-22(23)26(27,28)29)15-34-21-7-6-19-10-18(16-35-24(19)12-21)13-30-9-3-4-20(14-30)25(31)32;;/h5-8,10-12,20H,2-4,9,13-16H2,1H3,(H,31,32);1H4;1H/t20-;;/m1../s1
InChIKeyGOTOJUDHYZCKPU-FAVHNTAZSA-N
MW544.01 g/mol
LogP6.31
Rot. Bonds8

About (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride

(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride (PubChem CID 160924298) has the molecular formula C27H33ClF3NO5 and a molecular weight of 544.01 g/mol. Its IUPAC name is (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
PubChem CID160924298
Molecular FormulaC27H33ClF3NO5
Molecular Weight544.01 g/mol
Exact Mass543.20
IUPAC Name(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
SMILESC.CCOc1ccc(COc2ccc3c(c2)OCC(CN2CCC[C@@H](C(=O)O)C2)=C3)cc1C(F)(F)F.Cl
InChIInChI=1S/C26H28F3NO5.CH4.ClH/c1-2-33-23-8-5-17(11-22(23)26(27,28)29)15-34-21-7-6-19-10-18(16-35-24(19)12-21)13-30-9-3-4-20(14-30)25(31)32;;/h5-8,10-12,20H,2-4,9,13-16H2,1H3,(H,31,32);1H4;1H/t20-;;/m1../s1
InChIKeyGOTOJUDHYZCKPU-FAVHNTAZSA-N
XLogP6.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride?
The IUPAC name of (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride (CID 160924298) is (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride.
What is the SMILES notation for (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride?
The canonical SMILES for (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride is C.CCOc1ccc(COc2ccc3c(c2)OCC(CN2CCC[C@@H](C(=O)O)C2)=C3)cc1C(F)(F)F.Cl.
What is the InChIKey of (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride?
The InChIKey is GOTOJUDHYZCKPU-FAVHNTAZSA-N. The full InChI is InChI=1S/C26H28F3NO5.CH4.ClH/c1-2-33-23-8-5-17(11-22(23)26(27,28)29)15-34-21-7-6-19-10-18(16-35-24(19)12-21)13-30-9-3-4-20(14-30)25(31)32;;/h5-8,10-12,20H,2-4,9,13-16H2,1H3,(H,31,32);1H4;1H/t20-;;/m1../s1.
What are the key properties of (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride?
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride has a molecular weight of 544.01 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 160924298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).