[(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone

C16H19F3N2O — CID 124620612

IUPAC[(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C16H19F3N2O/c1-10-9-21(6-5-20-10)15(22)14-8-13(14)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,13-14,20H,5-6,8-9H2,1H3/t10-,13+,14+/m1/s1
InChIKeyUPFWWRJUWQVBOH-SWHYSGLUSA-N
MW312.34 g/mol
LogP2.63
Rot. Bonds2

About [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone

[(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 124620612) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID124620612
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name[(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C16H19F3N2O/c1-10-9-21(6-5-20-10)15(22)14-8-13(14)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,13-14,20H,5-6,8-9H2,1H3/t10-,13+,14+/m1/s1
InChIKeyUPFWWRJUWQVBOH-SWHYSGLUSA-N
XLogP2.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 120571015
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 120996310
(2,3-dimethylpiperazin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 120571014
[(3R)-3-methoxypiperidin-1-yl]-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 97212252
[4-(methylamino)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119561835
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130471079
[4-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119518806
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119544756
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 120741921
[(1R,2R)-2-(2-methylphenyl)cyclopropyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124697762
[2-(2,3-dichlorophenyl)cyclopropyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576628
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86937419

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 124620612) is [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone is C[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cccc(C(F)(F)F)c2)CCN1.
What is the InChIKey of [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is UPFWWRJUWQVBOH-SWHYSGLUSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-10-9-21(6-5-20-10)15(22)14-8-13(14)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,13-14,20H,5-6,8-9H2,1H3/t10-,13+,14+/m1/s1.
What are the key properties of [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 312.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 124620612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).