3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one

C21H30FN3O2 — CID 110617982

IUPAC3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCC(Cc1ccccc1F)C(=O)N1CCN(C(=O)CCN2CCCC2)CC1
InChIInChI=1S/C21H30FN3O2/c1-17(16-18-6-2-3-7-19(18)22)21(27)25-14-12-24(13-15-25)20(26)8-11-23-9-4-5-10-23/h2-3,6-7,17H,4-5,8-16H2,1H3
InChIKeyVJSQJIMWTKCBNN-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.16
Rot. Bonds6

About 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one

3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one (PubChem CID 110617982) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
PubChem CID110617982
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCC(Cc1ccccc1F)C(=O)N1CCN(C(=O)CCN2CCCC2)CC1
InChIInChI=1S/C21H30FN3O2/c1-17(16-18-6-2-3-7-19(18)22)21(27)25-14-12-24(13-15-25)20(26)8-11-23-9-4-5-10-23/h2-3,6-7,17H,4-5,8-16H2,1H3
InChIKeyVJSQJIMWTKCBNN-UHFFFAOYSA-N
XLogP2.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352236
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 119418204
1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110420553
1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110412011
benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352237
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352215
1-[3-(2-fluorophenyl)-2-methylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168537
3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
3-(2-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 71857988
2-[1-(2-fluorophenyl)propan-2-ylamino]-1-piperidin-1-ylpropan-1-one
CID 114829382
1-(4-butylsulfonylpiperazin-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352245
1-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110611656

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one (CID 110617982) is 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one is CC(Cc1ccccc1F)C(=O)N1CCN(C(=O)CCN2CCCC2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
The InChIKey is VJSQJIMWTKCBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-17(16-18-6-2-3-7-19(18)22)21(27)25-14-12-24(13-15-25)20(26)8-11-23-9-4-5-10-23/h2-3,6-7,17H,4-5,8-16H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one has a molecular weight of 375.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110617982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).