1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C29H32ClF3N2O4 — CID 162337801

About 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 162337801) has the molecular formula C29H32ClF3N2O4 and a molecular weight of 565.03 g/mol. Its IUPAC name is 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
• PubChem CID: 162337801
• Molecular Formula: C29H32ClF3N2O4
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.20
• IUPAC Name: 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1=CCCN(CC2=Cc3ccc(OCc4ccc(N5CCCCC5)c(C(F)(F)F)c4)cc3OC2)C1
• InChI: InChI=1S/C29H31F3N2O4.ClH/c30-29(31,32)25-14-20(6-9-26(25)34-11-2-1-3-12-34)18-37-24-8-7-22-13-21(19-38-27(22)15-24)16-33-10-4-5-23(17-33)28(35)36;/h5-9,13-15H,1-4,10-12,16-19H2,(H,35,36);1H
• InChIKey: LBVGPFGJBHPSBM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 162337801) is 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CCCN(CC2=Cc3ccc(OCc4ccc(N5CCCCC5)c(C(F)(F)F)c4)cc3OC2)C1.

What is the InChIKey of 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

The InChIKey is LBVGPFGJBHPSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4.ClH/c30-29(31,32)25-14-20(6-9-26(25)34-11-2-1-3-12-34)18-37-24-8-7-22-13-21(19-38-27(22)15-24)16-33-10-4-5-23(17-33)28(35)36;/h5-9,13-15H,1-4,10-12,16-19H2,(H,35,36);1H.

What are the key properties of 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 565.03 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 162337801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).