[6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C24H28F3N3O2 — CID 44547505

IUPAC[6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(CO)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H28F3N3O2/c1-16-13-20(17-5-4-6-18(14-17)24(25,26)27)21(15-31)28-22(16)23(32)30-11-7-19(8-12-30)29-9-2-3-10-29/h4-6,13-14,19,31H,2-3,7-12,15H2,1H3
InChIKeyABONPHNQMPLUAF-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.27
Rot. Bonds4

About [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 44547505) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID44547505
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name[6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(CO)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H28F3N3O2/c1-16-13-20(17-5-4-6-18(14-17)24(25,26)27)21(15-31)28-22(16)23(32)30-11-7-19(8-12-30)29-9-2-3-10-29/h4-6,13-14,19,31H,2-3,7-12,15H2,1H3
InChIKeyABONPHNQMPLUAF-UHFFFAOYSA-N
XLogP4.27
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 44547505) is [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1cc(-c2cccc(C(F)(F)F)c2)c(CO)nc1C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is ABONPHNQMPLUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-16-13-20(17-5-4-6-18(14-17)24(25,26)27)21(15-31)28-22(16)23(32)30-11-7-19(8-12-30)29-9-2-3-10-29/h4-6,13-14,19,31H,2-3,7-12,15H2,1H3.
What are the key properties of [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 447.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 44547505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).