5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate

C41H41F3N4O4 — CID 11980105

IUPAC5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F
InChIInChI=1S/C41H41F3N4O4/c1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-19,21,36-37,46H,20,22-26H2,1-3H3
InChIKeyNHMCJYMSORQBFV-UHFFFAOYSA-N
MW710.80 g/mol
LogP7.21
Rot. Bonds10

About 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11980105) has the molecular formula C41H41F3N4O4 and a molecular weight of 710.80 g/mol. Its IUPAC name is 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11980105
Molecular FormulaC41H41F3N4O4
Molecular Weight710.80 g/mol
Exact Mass710.31
IUPAC Name5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F
InChIInChI=1S/C41H41F3N4O4/c1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-19,21,36-37,46H,20,22-26H2,1-3H3
InChIKeyNHMCJYMSORQBFV-UHFFFAOYSA-N
XLogP7.21
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 11980105) is 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F.
What is the InChIKey of 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NHMCJYMSORQBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N4O4/c1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-19,21,36-37,46H,20,22-26H2,1-3H3.
What are the key properties of 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 710.80 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11980105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).