[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

C20H22F3NO2S — CID 42305859

IUPAC[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3NO2S/c1-14-5-10-27-17(14)18(26)24-8-6-19(13-25,7-9-24)12-15-3-2-4-16(11-15)20(21,22)23/h2-5,10-11,25H,6-9,12-13H2,1H3
InChIKeyGCDYLQMUOVUWPR-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.53
Rot. Bonds4

About [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 42305859) has the molecular formula C20H22F3NO2S and a molecular weight of 397.46 g/mol. Its IUPAC name is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID42305859
Molecular FormulaC20H22F3NO2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3NO2S/c1-14-5-10-27-17(14)18(26)24-8-6-19(13-25,7-9-24)12-15-3-2-4-16(11-15)20(21,22)23/h2-5,10-11,25H,6-9,12-13H2,1H3
InChIKeyGCDYLQMUOVUWPR-UHFFFAOYSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 42305859) is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is GCDYLQMUOVUWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2S/c1-14-5-10-27-17(14)18(26)24-8-6-19(13-25,7-9-24)12-15-3-2-4-16(11-15)20(21,22)23/h2-5,10-11,25H,6-9,12-13H2,1H3.
What are the key properties of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 397.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 42305859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).