5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid

C25H24Cl2N2O3 — CID 164612627

IUPAC5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)C2c2ccccc2)cn1
InChIInChI=1S/C25H24Cl2N2O3/c26-20-11-18(12-21(27)13-20)16-32-23-7-4-10-29(24(23)19-5-2-1-3-6-19)15-17-8-9-22(25(30)31)28-14-17/h1-3,5-6,8-9,11-14,23-24H,4,7,10,15-16H2,(H,30,31)/t23-,24?/m0/s1
InChIKeyXGILQQBOAVCGJI-UXMRNZNESA-N
MW471.38 g/mol
LogP6.01
Rot. Bonds7

About 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid

5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 164612627) has the molecular formula C25H24Cl2N2O3 and a molecular weight of 471.38 g/mol. Its IUPAC name is 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID164612627
Molecular FormulaC25H24Cl2N2O3
Molecular Weight471.38 g/mol
Exact Mass470.12
IUPAC Name5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)C2c2ccccc2)cn1
InChIInChI=1S/C25H24Cl2N2O3/c26-20-11-18(12-21(27)13-20)16-32-23-7-4-10-29(24(23)19-5-2-1-3-6-19)15-17-8-9-22(25(30)31)28-14-17/h1-3,5-6,8-9,11-14,23-24H,4,7,10,15-16H2,(H,30,31)/t23-,24?/m0/s1
InChIKeyXGILQQBOAVCGJI-UXMRNZNESA-N
XLogP6.01
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid (CID 164612627) is 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)C2c2ccccc2)cn1.
What is the InChIKey of 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is XGILQQBOAVCGJI-UXMRNZNESA-N. The full InChI is InChI=1S/C25H24Cl2N2O3/c26-20-11-18(12-21(27)13-20)16-32-23-7-4-10-29(24(23)19-5-2-1-3-6-19)15-17-8-9-22(25(30)31)28-14-17/h1-3,5-6,8-9,11-14,23-24H,4,7,10,15-16H2,(H,30,31)/t23-,24?/m0/s1.
What are the key properties of 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid?
5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 471.38 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164612627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).