N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide

C21H25FN4O2 — CID 45227218

IUPACN-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN4O2/c1-13(24-15(3)27)21(28)26-10-4-5-17(12-26)20-19(11-23-14(2)25-20)16-6-8-18(22)9-7-16/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,27)/t13-,17?/m0/s1
InChIKeyQVDQYUAUDFUVPF-CWQZNGJJSA-N
MW384.46 g/mol
LogP2.82
Rot. Bonds4

About N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 45227218) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID45227218
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN4O2/c1-13(24-15(3)27)21(28)26-10-4-5-17(12-26)20-19(11-23-14(2)25-20)16-6-8-18(22)9-7-16/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,27)/t13-,17?/m0/s1
InChIKeyQVDQYUAUDFUVPF-CWQZNGJJSA-N
XLogP2.82
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 45173372
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126424495
[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
methyl 2-[4-[(3S)-1-acetylpiperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42367761
1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 42170291
[(3S)-3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806587
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 92617549
[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110266569

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide (CID 45227218) is N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](C)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is QVDQYUAUDFUVPF-CWQZNGJJSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13(24-15(3)27)21(28)26-10-4-5-17(12-26)20-19(11-23-14(2)25-20)16-6-8-18(22)9-7-16/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,27)/t13-,17?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 45227218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).