1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine

C29H27F6NO — CID 24752610

IUPAC1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine
SMILESCc1ccccc1C1=C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN(Cc2ccccc2)CC1
InChIInChI=1S/C29H27F6NO/c1-20-7-5-6-10-26(20)27-11-12-36(16-21-8-3-2-4-9-21)17-23(27)19-37-18-22-13-24(28(30,31)32)15-25(14-22)29(33,34)35/h2-10,13-15H,11-12,16-19H2,1H3
InChIKeyPFFOMQAOLPLSNH-UHFFFAOYSA-N
MW519.53 g/mol
LogP7.91
Rot. Bonds7

About 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine

1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine (PubChem CID 24752610) has the molecular formula C29H27F6NO and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine
PubChem CID24752610
Molecular FormulaC29H27F6NO
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine
SMILESCc1ccccc1C1=C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN(Cc2ccccc2)CC1
InChIInChI=1S/C29H27F6NO/c1-20-7-5-6-10-26(20)27-11-12-36(16-21-8-3-2-4-9-21)17-23(27)19-37-18-22-13-24(28(30,31)32)15-25(14-22)29(33,34)35/h2-10,13-15H,11-12,16-19H2,1H3
InChIKeyPFFOMQAOLPLSNH-UHFFFAOYSA-N
XLogP7.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine (CID 24752610) is 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine is Cc1ccccc1C1=C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine?
The InChIKey is PFFOMQAOLPLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6NO/c1-20-7-5-6-10-26(20)27-11-12-36(16-21-8-3-2-4-9-21)17-23(27)19-37-18-22-13-24(28(30,31)32)15-25(14-22)29(33,34)35/h2-10,13-15H,11-12,16-19H2,1H3.
What are the key properties of 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine?
1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine has a molecular weight of 519.53 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 24752610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).