(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone

C21H26FN3O2 — CID 95550630

IUPAC(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3ccnc(C(C)C)n3)C2)cc1F
InChIInChI=1S/C21H26FN3O2/c1-14(2)21-23-9-8-17(24-21)13-25-10-4-5-16(12-25)20(26)15-6-7-19(27-3)18(22)11-15/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyAFJYMPIBZNNQPD-INIZCTEOSA-N
MW371.46 g/mol
LogP3.84
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone

(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone (PubChem CID 95550630) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
PubChem CID95550630
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3ccnc(C(C)C)n3)C2)cc1F
InChIInChI=1S/C21H26FN3O2/c1-14(2)21-23-9-8-17(24-21)13-25-10-4-5-16(12-25)20(26)15-6-7-19(27-3)18(22)11-15/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyAFJYMPIBZNNQPD-INIZCTEOSA-N
XLogP3.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45169937
(3-fluoro-4-methoxyphenyl)-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 25376846
(3,4-dimethoxyphenyl)-[1-(quinolin-2-ylmethyl)piperidin-3-yl]methanone
CID 45203336
[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45209304
2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
CID 95896053
1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56898677
(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
CID 95445434
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
(3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45214065
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 95527939

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone (CID 95550630) is (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone is COc1ccc(C(=O)[C@H]2CCCN(Cc3ccnc(C(C)C)n3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is AFJYMPIBZNNQPD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-14(2)21-23-9-8-17(24-21)13-25-10-4-5-16(12-25)20(26)15-6-7-19(27-3)18(22)11-15/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 371.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 95550630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).