5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H32ClFN2O5 — CID 70474990

IUPAC5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1ccccc1Cl
InChIInChI=1S/C30H32ClFN2O5/c1-18-25(29(36)38-3)27(23-6-4-5-7-24(23)31)26(19(2)33-18)30(37)39-17-16-34-14-12-21(13-15-34)28(35)20-8-10-22(32)11-9-20/h4-11,21,27,33H,12-17H2,1-3H3
InChIKeyGBVLROCIXGBKGI-UHFFFAOYSA-N
MW555.05 g/mol
LogP5.03
Rot. Bonds8

About 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70474990) has the molecular formula C30H32ClFN2O5 and a molecular weight of 555.05 g/mol. Its IUPAC name is 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70474990
Molecular FormulaC30H32ClFN2O5
Molecular Weight555.05 g/mol
Exact Mass554.20
IUPAC Name5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1ccccc1Cl
InChIInChI=1S/C30H32ClFN2O5/c1-18-25(29(36)38-3)27(23-6-4-5-7-24(23)31)26(19(2)33-18)30(37)39-17-16-34-14-12-21(13-15-34)28(35)20-8-10-22(32)11-9-20/h4-11,21,27,33H,12-17H2,1-3H3
InChIKeyGBVLROCIXGBKGI-UHFFFAOYSA-N
XLogP5.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70475289
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150197179
5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871260
5-O-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871239
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86338878
3-O-(4-bromobutyl) 5-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70069318
(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(4-phenylimidazolidin-1-yl)carbamate
CID 57152689
3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70361887

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70474990) is 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1ccccc1Cl.
What is the InChIKey of 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GBVLROCIXGBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O5/c1-18-25(29(36)38-3)27(23-6-4-5-7-24(23)31)26(19(2)33-18)30(37)39-17-16-34-14-12-21(13-15-34)28(35)20-8-10-22(32)11-9-20/h4-11,21,27,33H,12-17H2,1-3H3.
What are the key properties of 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 555.05 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70474990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).