[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol

C21H25FN4O2S — CID 56711317

IUPAC[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol
SMILESCn1cnnc1Sc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)o1
InChIInChI=1S/C21H25FN4O2S/c1-25-15-23-24-20(25)29-19-8-7-18(28-19)12-26-10-2-9-21(13-26,14-27)11-16-3-5-17(22)6-4-16/h3-8,15,27H,2,9-14H2,1H3
InChIKeyIYKQQVYKRGEGBZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.52
Rot. Bonds7

About [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol

[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol (PubChem CID 56711317) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol
PubChem CID56711317
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol
SMILESCn1cnnc1Sc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)o1
InChIInChI=1S/C21H25FN4O2S/c1-25-15-23-24-20(25)29-19-8-7-18(28-19)12-26-10-2-9-21(13-26,14-27)11-16-3-5-17(22)6-4-16/h3-8,15,27H,2,9-14H2,1H3
InChIKeyIYKQQVYKRGEGBZ-UHFFFAOYSA-N
XLogP3.52
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
CID 95210209
[3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
CID 45219253
4-[4-[[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 45177304
[3-[(4-fluorophenyl)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]methanol
CID 45183780
[(3S)-3-[(4-fluorophenyl)methyl]-1-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidin-3-yl]methanol
CID 42189124
[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 25488539
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 131947620
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 134707994
[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]furan-2-yl]methanol
CID 45189906
2-[(2S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29022534
[(3S)-3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methanol
CID 26317970
1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]ethanone
CID 104651883

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol?
The IUPAC name of [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol (CID 56711317) is [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol?
The canonical SMILES for [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol is Cn1cnnc1Sc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)o1.
What is the InChIKey of [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol?
The InChIKey is IYKQQVYKRGEGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-25-15-23-24-20(25)29-19-8-7-18(28-19)12-26-10-2-9-21(13-26,14-27)11-16-3-5-17(22)6-4-16/h3-8,15,27H,2,9-14H2,1H3.
What are the key properties of [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol?
[3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol has a molecular weight of 416.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl]-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 56711317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).