1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine

C20H21F2NO3S — CID 133277042

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine
SMILESCCOc1ccccc1C1=CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C20H21F2NO3S/c1-2-26-19-6-4-3-5-18(19)15-11-13-23(14-12-15)16-7-9-17(10-8-16)27(24,25)20(21)22/h3-11,20H,2,12-14H2,1H3
InChIKeyBGYRAXBCVVUEKN-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine

1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine (PubChem CID 133277042) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine
PubChem CID133277042
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine
SMILESCCOc1ccccc1C1=CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C20H21F2NO3S/c1-2-26-19-6-4-3-5-18(19)15-11-13-23(14-12-15)16-7-9-17(10-8-16)27(24,25)20(21)22/h3-11,20H,2,12-14H2,1H3
InChIKeyBGYRAXBCVVUEKN-UHFFFAOYSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine (CID 133277042) is 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine is CCOc1ccccc1C1=CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine?
The InChIKey is BGYRAXBCVVUEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-2-26-19-6-4-3-5-18(19)15-11-13-23(14-12-15)16-7-9-17(10-8-16)27(24,25)20(21)22/h3-11,20H,2,12-14H2,1H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine?
1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine has a molecular weight of 393.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)phenyl]-4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 133277042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).