3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole

C23H25F3N2O — CID 134137565

IUPAC3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole
SMILESCOc1ccc2c(CN3CCC(F)(F)[C@@H](CCc4ccc(F)cc4)C3)c[nH]c2c1
InChIInChI=1S/C23H25F3N2O/c1-29-20-8-9-21-17(13-27-22(21)12-20)14-28-11-10-23(25,26)18(15-28)5-2-16-3-6-19(24)7-4-16/h3-4,6-9,12-13,18,27H,2,5,10-11,14-15H2,1H3/t18-/m0/s1
InChIKeyLHLZNQMVMHRVLL-SFHVURJKSA-N
MW402.46 g/mol
LogP5.41
Rot. Bonds6

About 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole

3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole (PubChem CID 134137565) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole
PubChem CID134137565
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole
SMILESCOc1ccc2c(CN3CCC(F)(F)[C@@H](CCc4ccc(F)cc4)C3)c[nH]c2c1
InChIInChI=1S/C23H25F3N2O/c1-29-20-8-9-21-17(13-27-22(21)12-20)14-28-11-10-23(25,26)18(15-28)5-2-16-3-6-19(24)7-4-16/h3-4,6-9,12-13,18,27H,2,5,10-11,14-15H2,1H3/t18-/m0/s1
InChIKeyLHLZNQMVMHRVLL-SFHVURJKSA-N
XLogP5.41
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
The IUPAC name of 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole (CID 134137565) is 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole.
What is the SMILES notation for 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
The canonical SMILES for 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole is COc1ccc2c(CN3CCC(F)(F)[C@@H](CCc4ccc(F)cc4)C3)c[nH]c2c1.
What is the InChIKey of 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
The InChIKey is LHLZNQMVMHRVLL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-29-20-8-9-21-17(13-27-22(21)12-20)14-28-11-10-23(25,26)18(15-28)5-2-16-3-6-19(24)7-4-16/h3-4,6-9,12-13,18,27H,2,5,10-11,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole has a molecular weight of 402.46 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole is sourced from PubChem (CID 134137565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).