(3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone

C14H17F3N2O3 — CID 146087309

IUPAC(3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCCC(O)(C(F)(F)F)CC2)c(O)c1
InChIInChI=1S/C14H17F3N2O3/c1-9-7-10(20)11(18-8-9)12(21)19-5-2-3-13(22,4-6-19)14(15,16)17/h7-8,20,22H,2-6H2,1H3
InChIKeyMCEJHIMVBZZNGE-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.02
Rot. Bonds1

About (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone

(3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone (PubChem CID 146087309) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone
PubChem CID146087309
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name(3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCCC(O)(C(F)(F)F)CC2)c(O)c1
InChIInChI=1S/C14H17F3N2O3/c1-9-7-10(20)11(18-8-9)12(21)19-5-2-3-13(22,4-6-19)14(15,16)17/h7-8,20,22H,2-6H2,1H3
InChIKeyMCEJHIMVBZZNGE-UHFFFAOYSA-N
XLogP2.02
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
The IUPAC name of (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone (CID 146087309) is (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone is Cc1cnc(C(=O)N2CCCC(O)(C(F)(F)F)CC2)c(O)c1.
What is the InChIKey of (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
The InChIKey is MCEJHIMVBZZNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9-7-10(20)11(18-8-9)12(21)19-5-2-3-13(22,4-6-19)14(15,16)17/h7-8,20,22H,2-6H2,1H3.
What are the key properties of (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
(3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone has a molecular weight of 318.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methyl-2-pyridinyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone is sourced from PubChem (CID 146087309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).