2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

C41H43F3N4O4 — CID 67617228

IUPAC2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)O)C(C)(CC(C)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)N1
InChIInChI=1S/C41H43F3N4O4/c1-26(25-40(3)35(39(51)52)34(33(38(49)50)27(2)46-40)32-15-10-20-45-37(32)41(42,43)44)28-16-18-31(19-17-28)47-21-23-48(24-22-47)36(29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-20,26,34-36,46H,21-25H2,1-3H3,(H,49,50)(H,51,52)
InChIKeyMOCAFGZBYQFEEE-UHFFFAOYSA-N
MW712.81 g/mol
LogP7.71
Rot. Bonds10

About 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 67617228) has the molecular formula C41H43F3N4O4 and a molecular weight of 712.81 g/mol. Its IUPAC name is 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
PubChem CID67617228
Molecular FormulaC41H43F3N4O4
Molecular Weight712.81 g/mol
Exact Mass712.32
IUPAC Name2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)O)C(C)(CC(C)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)N1
InChIInChI=1S/C41H43F3N4O4/c1-26(25-40(3)35(39(51)52)34(33(38(49)50)27(2)46-40)32-15-10-20-45-37(32)41(42,43)44)28-16-18-31(19-17-28)47-21-23-48(24-22-47)36(29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-20,26,34-36,46H,21-25H2,1-3H3,(H,49,50)(H,51,52)
InChIKeyMOCAFGZBYQFEEE-UHFFFAOYSA-N
XLogP7.71
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (CID 67617228) is 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)O)C(C)(CC(C)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)N1.
What is the InChIKey of 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is MOCAFGZBYQFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N4O4/c1-26(25-40(3)35(39(51)52)34(33(38(49)50)27(2)46-40)32-15-10-20-45-37(32)41(42,43)44)28-16-18-31(19-17-28)47-21-23-48(24-22-47)36(29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-20,26,34-36,46H,21-25H2,1-3H3,(H,49,50)(H,51,52).
What are the key properties of 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 712.81 g/mol, XLogP of 7.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67617228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).