4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C35H39ClN2O4 — CID 67931760

IUPAC4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)C(CCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C1c1ccccc1Cl
InChIInChI=1S/C35H39ClN2O4/c1-24-30(32(39)42-3)31(28-16-10-11-17-29(28)36)35(33(40)41,25(2)37-24)20-23-38-21-18-34(19-22-38,26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-17,25,31,37H,18-23H2,1-3H3,(H,40,41)
InChIKeyYVWHPOUTROHKFR-UHFFFAOYSA-N
MW587.16 g/mol
LogP6.41
Rot. Bonds8

About 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 67931760) has the molecular formula C35H39ClN2O4 and a molecular weight of 587.16 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID67931760
Molecular FormulaC35H39ClN2O4
Molecular Weight587.16 g/mol
Exact Mass586.26
IUPAC Name4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)C(CCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C1c1ccccc1Cl
InChIInChI=1S/C35H39ClN2O4/c1-24-30(32(39)42-3)31(28-16-10-11-17-29(28)36)35(33(40)41,25(2)37-24)20-23-38-21-18-34(19-22-38,26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-17,25,31,37H,18-23H2,1-3H3,(H,40,41)
InChIKeyYVWHPOUTROHKFR-UHFFFAOYSA-N
XLogP6.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 67931760) is 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)NC(C)C(CCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is YVWHPOUTROHKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN2O4/c1-24-30(32(39)42-3)31(28-16-10-11-17-29(28)36)35(33(40)41,25(2)37-24)20-23-38-21-18-34(19-22-38,26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-17,25,31,37H,18-23H2,1-3H3,(H,40,41).
What are the key properties of 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 587.16 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67931760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).