1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

C27H26F3NO — CID 23435945

IUPAC1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCOc1ccc(-c2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2)cc1
InChIInChI=1S/C27H26F3NO/c1-32-26-11-9-22(10-12-26)21-7-5-20(6-8-21)13-16-31-17-14-23(15-18-31)24-3-2-4-25(19-24)27(28,29)30/h2-12,14,19H,13,15-18H2,1H3
InChIKeyKRZBYJLACJFLEQ-UHFFFAOYSA-N
MW437.51 g/mol
LogP6.71
Rot. Bonds6

About 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 23435945) has the molecular formula C27H26F3NO and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID23435945
Molecular FormulaC27H26F3NO
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCOc1ccc(-c2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2)cc1
InChIInChI=1S/C27H26F3NO/c1-32-26-11-9-22(10-12-26)21-7-5-20(6-8-21)13-16-31-17-14-23(15-18-31)24-3-2-4-25(19-24)27(28,29)30/h2-12,14,19H,13,15-18H2,1H3
InChIKeyKRZBYJLACJFLEQ-UHFFFAOYSA-N
XLogP6.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (CID 23435945) is 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is COc1ccc(-c2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is KRZBYJLACJFLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO/c1-32-26-11-9-22(10-12-26)21-7-5-20(6-8-21)13-16-31-17-14-23(15-18-31)24-3-2-4-25(19-24)27(28,29)30/h2-12,14,19H,13,15-18H2,1H3.
What are the key properties of 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 437.51 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 23435945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).