(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

C24H24FN3OS — CID 45248514

IUPAC(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCSc1ncc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1
InChIInChI=1S/C24H24FN3OS/c1-30-24-26-13-17(14-27-24)15-28-11-5-8-20(16-28)23(29)19-9-10-21(22(25)12-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-14,20H,5,8,11,15-16H2,1H3
InChIKeyYFCABGOGHWKYES-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.10
Rot. Bonds6

About (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (PubChem CID 45248514) has the molecular formula C24H24FN3OS and a molecular weight of 421.54 g/mol. Its IUPAC name is (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
PubChem CID45248514
Molecular FormulaC24H24FN3OS
Molecular Weight421.54 g/mol
Exact Mass421.16
IUPAC Name(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCSc1ncc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1
InChIInChI=1S/C24H24FN3OS/c1-30-24-26-13-17(14-27-24)15-28-11-5-8-20(16-28)23(29)19-9-10-21(22(25)12-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-14,20H,5,8,11,15-16H2,1H3
InChIKeyYFCABGOGHWKYES-UHFFFAOYSA-N
XLogP5.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

(3-fluoro-4-phenylphenyl)-[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl]methanone
CID 45252549
3-[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide
CID 95525253
(3-fluoro-4-phenylphenyl)-[(3S)-1-(3-pyrazol-1-ylpropyl)piperidin-3-yl]methanone
CID 42403988
(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45206328
(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 42465955
(3-fluoro-4-phenylphenyl)-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 25490028
(3R)-3-(3-fluoro-4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide
CID 26393022
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone
CID 45169691
(4-phenylphenyl)-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 45178461
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 25283984
[2-[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl]urea
CID 95709449
N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
CID 45241693

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (CID 45248514) is (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is CSc1ncc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1.
What is the InChIKey of (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is YFCABGOGHWKYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3OS/c1-30-24-26-13-17(14-27-24)15-28-11-5-8-20(16-28)23(29)19-9-10-21(22(25)12-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-14,20H,5,8,11,15-16H2,1H3.
What are the key properties of (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
(3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 421.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-phenylphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45248514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).