2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide

C23H29FN4O2 — CID 124961099

IUPAC2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
SMILESCc1nc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)nc(C)c1CC(=O)NC(C)C
InChIInChI=1S/C23H29FN4O2/c1-14(2)25-21(29)12-20-15(3)26-22(27-16(20)4)18-8-6-10-28(13-18)23(30)17-7-5-9-19(24)11-17/h5,7,9,11,14,18H,6,8,10,12-13H2,1-4H3,(H,25,29)/t18-/m0/s1
InChIKeyGZBUGNWAROTJNR-SFHVURJKSA-N
MW412.51 g/mol
LogP3.32
Rot. Bonds5

About 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide

2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide (PubChem CID 124961099) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
PubChem CID124961099
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
SMILESCc1nc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)nc(C)c1CC(=O)NC(C)C
InChIInChI=1S/C23H29FN4O2/c1-14(2)25-21(29)12-20-15(3)26-22(27-16(20)4)18-8-6-10-28(13-18)23(30)17-7-5-9-19(24)11-17/h5,7,9,11,14,18H,6,8,10,12-13H2,1-4H3,(H,25,29)/t18-/m0/s1
InChIKeyGZBUGNWAROTJNR-SFHVURJKSA-N
XLogP3.32
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 124967312
2-[2-[1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 110083301
N-ethyl-2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125026551
2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125006080
2-[2-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124994211
2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 110088408
N-cyclohexyl-2-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083373
2-[4,6-dimethyl-2-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 124993117
N-cyclopropyl-2-[2-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124987605
2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 125011438
2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone
CID 125023466
2-[4,6-dimethyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]piperidin-3-yl]pyrimidin-5-yl]-N-methylacetamide
CID 124997788

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide (CID 124961099) is 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide is Cc1nc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)nc(C)c1CC(=O)NC(C)C.
What is the InChIKey of 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The InChIKey is GZBUGNWAROTJNR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-14(2)25-21(29)12-20-15(3)26-22(27-16(20)4)18-8-6-10-28(13-18)23(30)17-7-5-9-19(24)11-17/h5,7,9,11,14,18H,6,8,10,12-13H2,1-4H3,(H,25,29)/t18-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide has a molecular weight of 412.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 124961099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).