[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol

C19H23F2N3O — CID 95190698

IUPAC[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol
SMILESCc1ncc(C)c(N2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)n1
InChIInChI=1S/C19H23F2N3O/c1-13-10-22-14(2)23-18(13)24-7-3-6-19(11-24,12-25)9-15-4-5-16(20)8-17(15)21/h4-5,8,10,25H,3,6-7,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyUHXPZNDPXKZGDQ-IBGZPJMESA-N
MW347.41 g/mol
LogP3.19
Rot. Bonds4

About [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol

[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol (PubChem CID 95190698) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol
PubChem CID95190698
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol
SMILESCc1ncc(C)c(N2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)n1
InChIInChI=1S/C19H23F2N3O/c1-13-10-22-14(2)23-18(13)24-7-3-6-19(11-24,12-25)9-15-4-5-16(20)8-17(15)21/h4-5,8,10,25H,3,6-7,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyUHXPZNDPXKZGDQ-IBGZPJMESA-N
XLogP3.19
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95554969
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol
CID 95192495
[3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 56760562
[1-(1,3-benzothiazol-2-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 56741696
1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42556825
[(3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypyrazin-2-yl)piperidin-3-yl]methanol
CID 95188002
[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone
CID 42095499
3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56879854
(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95557847
[3-[(2-methylphenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 56739908
[3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 56753257
[1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 56738717

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol (CID 95190698) is [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol is Cc1ncc(C)c(N2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)n1.
What is the InChIKey of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol?
The InChIKey is UHXPZNDPXKZGDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-13-10-22-14(2)23-18(13)24-7-3-6-19(11-24,12-25)9-15-4-5-16(20)8-17(15)21/h4-5,8,10,25H,3,6-7,9,11-12H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol?
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol has a molecular weight of 347.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 95190698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).