5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid

C41H41F3N4O4 — CID 3087773

IUPAC5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)=C(C)N1
InChIInChI=1S/C41H41F3N4O4/c1-27-34(39(49)50)36(33-16-9-21-45-38(33)41(42,43)44)35(28(2)46-27)40(51)52-26-10-11-29-17-19-32(20-18-29)47-22-24-48(25-23-47)37(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-9,12-21,36-37,46H,10-11,22-26H2,1-2H3,(H,49,50)
InChIKeyZGYSUKJCISYROV-UHFFFAOYSA-N
MW710.80 g/mol
LogP7.51
Rot. Bonds11

About 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid

5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 3087773) has the molecular formula C41H41F3N4O4 and a molecular weight of 710.80 g/mol. Its IUPAC name is 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID3087773
Molecular FormulaC41H41F3N4O4
Molecular Weight710.80 g/mol
Exact Mass710.31
IUPAC Name5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)=C(C)N1
InChIInChI=1S/C41H41F3N4O4/c1-27-34(39(49)50)36(33-16-9-21-45-38(33)41(42,43)44)35(28(2)46-27)40(51)52-26-10-11-29-17-19-32(20-18-29)47-22-24-48(25-23-47)37(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-9,12-21,36-37,46H,10-11,22-26H2,1-2H3,(H,49,50)
InChIKeyZGYSUKJCISYROV-UHFFFAOYSA-N
XLogP7.51
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid (CID 3087773) is 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)=C(C)N1.
What is the InChIKey of 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ZGYSUKJCISYROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N4O4/c1-27-34(39(49)50)36(33-16-9-21-45-38(33)41(42,43)44)35(28(2)46-27)40(51)52-26-10-11-29-17-19-32(20-18-29)47-22-24-48(25-23-47)37(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-9,12-21,36-37,46H,10-11,22-26H2,1-2H3,(H,49,50).
What are the key properties of 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?
5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 710.80 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 3087773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).