(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one

C22H33FN4O — CID 124731891

IUPAC(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CC[C@H](N2CCCC2)[C@@H]1C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H33FN4O/c1-17-21(26-10-3-4-11-26)9-12-27(17)22(28)18(2)24-13-15-25(16-14-24)20-7-5-19(23)6-8-20/h5-8,17-18,21H,3-4,9-16H2,1-2H3/t17-,18+,21-/m0/s1
InChIKeyJGALRWMSKAQAMQ-UEXGIBASSA-N
MW388.53 g/mol
LogP2.42
Rot. Bonds4

About (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one

(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 124731891) has the molecular formula C22H33FN4O and a molecular weight of 388.53 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
PubChem CID124731891
Molecular FormulaC22H33FN4O
Molecular Weight388.53 g/mol
Exact Mass388.26
IUPAC Name(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CC[C@H](N2CCCC2)[C@@H]1C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H33FN4O/c1-17-21(26-10-3-4-11-26)9-12-27(17)22(28)18(2)24-13-15-25(16-14-24)20-7-5-19(23)6-8-20/h5-8,17-18,21H,3-4,9-16H2,1-2H3/t17-,18+,21-/m0/s1
InChIKeyJGALRWMSKAQAMQ-UEXGIBASSA-N
XLogP2.42
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 134062684
1-(4-aminopiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 119375838
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8703916
1-(3-aminopiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 119380573
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
N-(cyclohexylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 4880388
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 11927997
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-pyrrolidin-3-ylpropanamide
CID 119453015
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 110884135
N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 78698233
N-[1-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methanesulfonamide
CID 78842204
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8703867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (CID 124731891) is (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one is C[C@H](C(=O)N1CC[C@H](N2CCCC2)[C@@H]1C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is JGALRWMSKAQAMQ-UEXGIBASSA-N. The full InChI is InChI=1S/C22H33FN4O/c1-17-21(26-10-3-4-11-26)9-12-27(17)22(28)18(2)24-13-15-25(16-14-24)20-7-5-19(23)6-8-20/h5-8,17-18,21H,3-4,9-16H2,1-2H3/t17-,18+,21-/m0/s1.
What are the key properties of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 388.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(2S,3S)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124731891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).