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

C26H26Cl2N2O4 — CID 164610586

IUPAC5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)C2c2ccccc2)c1
InChIInChI=1S/C26H26Cl2N2O4/c27-21-10-19(11-22(28)12-21)24(16-31)34-23-7-4-8-30(25(23)18-5-2-1-3-6-18)15-17-9-20(26(32)33)14-29-13-17/h1-3,5-6,9-14,23-25,31H,4,7-8,15-16H2,(H,32,33)/t23-,24+,25?/m0/s1
InChIKeyDHFCKKJFKXZMCC-ZXABPTRBSA-N
MW501.41 g/mol
LogP5.54
Rot. Bonds8

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

5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 164610586) has the molecular formula C26H26Cl2N2O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID164610586
Molecular FormulaC26H26Cl2N2O4
Molecular Weight501.41 g/mol
Exact Mass500.13
IUPAC Name5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)C2c2ccccc2)c1
InChIInChI=1S/C26H26Cl2N2O4/c27-21-10-19(11-22(28)12-21)24(16-31)34-23-7-4-8-30(25(23)18-5-2-1-3-6-18)15-17-9-20(26(32)33)14-29-13-17/h1-3,5-6,9-14,23-25,31H,4,7-8,15-16H2,(H,32,33)/t23-,24+,25?/m0/s1
InChIKeyDHFCKKJFKXZMCC-ZXABPTRBSA-N
XLogP5.54
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 164610586) is 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)C2c2ccccc2)c1.
What is the InChIKey of 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is DHFCKKJFKXZMCC-ZXABPTRBSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4/c27-21-10-19(11-22(28)12-21)24(16-31)34-23-7-4-8-30(25(23)18-5-2-1-3-6-18)15-17-9-20(26(32)33)14-29-13-17/h1-3,5-6,9-14,23-25,31H,4,7-8,15-16H2,(H,32,33)/t23-,24+,25?/m0/s1.
What are the key properties of 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid?
5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 501.41 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 164610586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).