[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C19H25F3N2O2 — CID 91797742

IUPAC[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-2-1-5-15(16)17(26)24-11-7-18(14-25,8-12-24)13-23-9-3-4-10-23/h1-2,5-6,25H,3-4,7-14H2
InChIKeyXOBSBPOGABWIKS-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.02
Rot. Bonds4

About [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 91797742) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID91797742
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-2-1-5-15(16)17(26)24-11-7-18(14-25,8-12-24)13-23-9-3-4-10-23/h1-2,5-6,25H,3-4,7-14H2
InChIKeyXOBSBPOGABWIKS-UHFFFAOYSA-N
XLogP3.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 91797742) is [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCC(CO)(CN2CCCC2)CC1.
What is the InChIKey of [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is XOBSBPOGABWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-2-1-5-15(16)17(26)24-11-7-18(14-25,8-12-24)13-23-9-3-4-10-23/h1-2,5-6,25H,3-4,7-14H2.
What are the key properties of [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 370.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91797742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).