[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

C16H21FN2O — CID 124589951

IUPAC[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESC[C@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@H](C)N1
InChIInChI=1S/C16H21FN2O/c1-11-9-19(10-12(2)18-11)15(20)16(7-8-16)13-5-3-4-6-14(13)17/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyGQYYLGCBUIANSM-RYUDHWBXSA-N
MW276.35 g/mol
LogP2.07
Rot. Bonds2

About [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (PubChem CID 124589951) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
PubChem CID124589951
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESC[C@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@H](C)N1
InChIInChI=1S/C16H21FN2O/c1-11-9-19(10-12(2)18-11)15(20)16(7-8-16)13-5-3-4-6-14(13)17/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyGQYYLGCBUIANSM-RYUDHWBXSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-fluorophenyl)cyclopropyl]-(2-methylmorpholin-4-yl)methanone
CID 110631401
[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589977
[1-(2-fluorophenyl)cyclobutyl]-(4-methylpiperidin-1-yl)methanone
CID 110436577
[1-(2-fluorophenyl)cyclopropyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110473638
(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139941
azepan-1-yl-[1-(2-fluorophenyl)cyclopentyl]methanone
CID 110436863
[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 72877100
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 120741833
[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134753
[1-(2-methylphenyl)cyclopropyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620383
[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125003153
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 110413122

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (CID 124589951) is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is C[C@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@H](C)N1.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The InChIKey is GQYYLGCBUIANSM-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-11-9-19(10-12(2)18-11)15(20)16(7-8-16)13-5-3-4-6-14(13)17/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone has a molecular weight of 276.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 124589951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).