1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

C28H24F4N2O2S — CID 53027410

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1c(C2=CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C28H24F4N2O2S/c1-19-27(23-6-2-4-8-25(23)34(19)18-20-10-12-22(29)13-11-20)21-14-16-33(17-15-21)37(35,36)26-9-5-3-7-24(26)28(30,31)32/h2-14H,15-18H2,1H3
InChIKeyVEMQQCZHMJOKHC-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.63
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 53027410) has the molecular formula C28H24F4N2O2S and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
PubChem CID53027410
Molecular FormulaC28H24F4N2O2S
Molecular Weight528.57 g/mol
Exact Mass528.15
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1c(C2=CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C28H24F4N2O2S/c1-19-27(23-6-2-4-8-25(23)34(19)18-20-10-12-22(29)13-11-20)21-14-16-33(17-15-21)37(35,36)26-9-5-3-7-24(26)28(30,31)32/h2-14H,15-18H2,1H3
InChIKeyVEMQQCZHMJOKHC-UHFFFAOYSA-N
XLogP6.63
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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5-Fluoro-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1-(1-naphthylsulfonyl)indole
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (CID 53027410) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is Cc1c(C2=CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The InChIKey is VEMQQCZHMJOKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O2S/c1-19-27(23-6-2-4-8-25(23)34(19)18-20-10-12-22(29)13-11-20)21-14-16-33(17-15-21)37(35,36)26-9-5-3-7-24(26)28(30,31)32/h2-14H,15-18H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 528.57 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 53027410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).