1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride

C18H22ClF2N3O3 — CID 118741976

IUPAC1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride
SMILESCOc1ncc(C2(O)CCN(Cc3cc(F)ccc3F)CC2)c(OC)n1.Cl
InChIInChI=1S/C18H21F2N3O3.ClH/c1-25-16-14(10-21-17(22-16)26-2)18(24)5-7-23(8-6-18)11-12-9-13(19)3-4-15(12)20;/h3-4,9-10,24H,5-8,11H2,1-2H3;1H
InChIKeyATVASIYQAQDGNP-UHFFFAOYSA-N
MW401.84 g/mol
LogP2.68
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride

1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride (PubChem CID 118741976) has the molecular formula C18H22ClF2N3O3 and a molecular weight of 401.84 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride
PubChem CID118741976
Molecular FormulaC18H22ClF2N3O3
Molecular Weight401.84 g/mol
Exact Mass401.13
IUPAC Name1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride
SMILESCOc1ncc(C2(O)CCN(Cc3cc(F)ccc3F)CC2)c(OC)n1.Cl
InChIInChI=1S/C18H21F2N3O3.ClH/c1-25-16-14(10-21-17(22-16)26-2)18(24)5-7-23(8-6-18)11-12-9-13(19)3-4-15(12)20;/h3-4,9-10,24H,5-8,11H2,1-2H3;1H
InChIKeyATVASIYQAQDGNP-UHFFFAOYSA-N
XLogP2.68
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride (CID 118741976) is 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride is COc1ncc(C2(O)CCN(Cc3cc(F)ccc3F)CC2)c(OC)n1.Cl.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride?
The InChIKey is ATVASIYQAQDGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3.ClH/c1-25-16-14(10-21-17(22-16)26-2)18(24)5-7-23(8-6-18)11-12-9-13(19)3-4-15(12)20;/h3-4,9-10,24H,5-8,11H2,1-2H3;1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride?
1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride has a molecular weight of 401.84 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol;hydrochloride is sourced from PubChem (CID 118741976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).