acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide

C24H33FN4O7 — CID 154919982

IUPACacetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide
SMILESCC(=O)O.CC(=O)O.Cc1nc(CN2CC[C@H](O)[C@H](NC(=O)CCc3cccc(F)c3)C2)cc(=O)[nH]1
InChIInChI=1S/C20H25FN4O3.2C2H4O2/c1-13-22-16(10-20(28)23-13)11-25-8-7-18(26)17(12-25)24-19(27)6-5-14-3-2-4-15(21)9-14;2*1-2(3)4/h2-4,9-10,17-18,26H,5-8,11-12H2,1H3,(H,24,27)(H,22,23,28);2*1H3,(H,3,4)/t17-,18+;;/m1../s1
InChIKeyUGDQEYWOTGZFOJ-WCRQIBMVSA-N
MW508.55 g/mol
LogP1.08
Rot. Bonds6

About acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide

acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide (PubChem CID 154919982) has the molecular formula C24H33FN4O7 and a molecular weight of 508.55 g/mol. Its IUPAC name is acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Nameacetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide
PubChem CID154919982
Molecular FormulaC24H33FN4O7
Molecular Weight508.55 g/mol
Exact Mass508.23
IUPAC Nameacetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide
SMILESCC(=O)O.CC(=O)O.Cc1nc(CN2CC[C@H](O)[C@H](NC(=O)CCc3cccc(F)c3)C2)cc(=O)[nH]1
InChIInChI=1S/C20H25FN4O3.2C2H4O2/c1-13-22-16(10-20(28)23-13)11-25-8-7-18(26)17(12-25)24-19(27)6-5-14-3-2-4-15(21)9-14;2*1-2(3)4/h2-4,9-10,17-18,26H,5-8,11-12H2,1H3,(H,24,27)(H,22,23,28);2*1H3,(H,3,4)/t17-,18+;;/m1../s1
InChIKeyUGDQEYWOTGZFOJ-WCRQIBMVSA-N
XLogP1.08
TPSA172.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide with MolForge

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Related Compounds

formic acid;N-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]-2-phenoxyacetamide
CID 163333924
2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]acetamide
CID 154563710
N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide
CID 154563351
3-(3-fluorophenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 110737633
3-(3-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 60599829
4-[2-(3-fluorophenyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 137015420
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-fluorophenyl)propanamide
CID 134047878
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
2-methyl-4-[1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136816521
N-cyclohexyl-2-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083373

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide?
The IUPAC name of acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide (CID 154919982) is acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide.
What is the SMILES notation for acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide?
The canonical SMILES for acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide is CC(=O)O.CC(=O)O.Cc1nc(CN2CC[C@H](O)[C@H](NC(=O)CCc3cccc(F)c3)C2)cc(=O)[nH]1.
What is the InChIKey of acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide?
The InChIKey is UGDQEYWOTGZFOJ-WCRQIBMVSA-N. The full InChI is InChI=1S/C20H25FN4O3.2C2H4O2/c1-13-22-16(10-20(28)23-13)11-25-8-7-18(26)17(12-25)24-19(27)6-5-14-3-2-4-15(21)9-14;2*1-2(3)4/h2-4,9-10,17-18,26H,5-8,11-12H2,1H3,(H,24,27)(H,22,23,28);2*1H3,(H,3,4)/t17-,18+;;/m1../s1.
What are the key properties of acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide?
acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide has a molecular weight of 508.55 g/mol, XLogP of 1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 154919982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).