1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone

C25H31FN4O2 — CID 110148907

IUPAC1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1cc(C)nc(C2CCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)C2)n1
InChIInChI=1S/C25H31FN4O2/c1-17-13-18(2)28-23(27-17)20-7-10-30(16-20)24(32)25(3)8-11-29(12-9-25)22(31)15-19-5-4-6-21(26)14-19/h4-6,13-14,20H,7-12,15-16H2,1-3H3
InChIKeyKUXDGVADCHPSKP-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 110148907) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID110148907
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1cc(C)nc(C2CCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)C2)n1
InChIInChI=1S/C25H31FN4O2/c1-17-13-18(2)28-23(27-17)20-7-10-30(16-20)24(32)25(3)8-11-29(12-9-25)22(31)15-19-5-4-6-21(26)14-19/h4-6,13-14,20H,7-12,15-16H2,1-3H3
InChIKeyKUXDGVADCHPSKP-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[2-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124987605
(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 92619325
4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250901
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 49349287
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110259293
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124975903
(2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 124980202
2-(3-fluorophenyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 118775431
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 106839289

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 110148907) is 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone is Cc1cc(C)nc(C2CCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)C2)n1.
What is the InChIKey of 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is KUXDGVADCHPSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-17-13-18(2)28-23(27-17)20-7-10-30(16-20)24(32)25(3)8-11-29(12-9-25)22(31)15-19-5-4-6-21(26)14-19/h4-6,13-14,20H,7-12,15-16H2,1-3H3.
What are the key properties of 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 438.55 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 110148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).