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

C41H43F3N4O4 — CID 70044114

IUPAC3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2cccnc2C(F)(F)F)C(C(=O)OC)=C(C)NC1(C)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C41H43F3N4O4/c1-5-52-39(50)35-34(32-17-12-22-45-37(32)41(42,43)44)33(38(49)51-4)27(2)46-40(35,3)30-18-20-31(21-19-30)47-23-25-48(26-24-47)36(28-13-8-6-9-14-28)29-15-10-7-11-16-29/h6-22,34-36,46H,5,23-26H2,1-4H3
InChIKeyZGKVGRSGFVRYOL-UHFFFAOYSA-N
MW712.81 g/mol
LogP7.24
Rot. Bonds9

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

3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 70044114) has the molecular formula C41H43F3N4O4 and a molecular weight of 712.81 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID70044114
Molecular FormulaC41H43F3N4O4
Molecular Weight712.81 g/mol
Exact Mass712.32
IUPAC Name3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2cccnc2C(F)(F)F)C(C(=O)OC)=C(C)NC1(C)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C41H43F3N4O4/c1-5-52-39(50)35-34(32-17-12-22-45-37(32)41(42,43)44)33(38(49)51-4)27(2)46-40(35,3)30-18-20-31(21-19-30)47-23-25-48(26-24-47)36(28-13-8-6-9-14-28)29-15-10-7-11-16-29/h6-22,34-36,46H,5,23-26H2,1-4H3
InChIKeyZGKVGRSGFVRYOL-UHFFFAOYSA-N
XLogP7.24
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 70044114) is 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1C(c2cccnc2C(F)(F)F)C(C(=O)OC)=C(C)NC1(C)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is ZGKVGRSGFVRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N4O4/c1-5-52-39(50)35-34(32-17-12-22-45-37(32)41(42,43)44)33(38(49)51-4)27(2)46-40(35,3)30-18-20-31(21-19-30)47-23-25-48(26-24-47)36(28-13-8-6-9-14-28)29-15-10-7-11-16-29/h6-22,34-36,46H,5,23-26H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 712.81 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70044114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).