2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C19H26F3N3O3 — CID 118483755

IUPAC2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)CN[C@]2(C)C[C@H]2c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-17(12-15(17)14-6-4-3-5-7-14)18-13-16(21)20-10-8-19(2)9-11-20;3-2(4,5)1(6)7/h3-7,15,18H,8-13H2,1-2H3;(H,6,7)/t15-,17+;/m0./s1
InChIKeyCAAQPIHWJVUPSS-KPVRICSOSA-N
MW401.43 g/mol
LogP1.93
Rot. Bonds4

About 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid

2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118483755) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID118483755
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)CN[C@]2(C)C[C@H]2c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-17(12-15(17)14-6-4-3-5-7-14)18-13-16(21)20-10-8-19(2)9-11-20;3-2(4,5)1(6)7/h3-7,15,18H,8-13H2,1-2H3;(H,6,7)/t15-,17+;/m0./s1
InChIKeyCAAQPIHWJVUPSS-KPVRICSOSA-N
XLogP1.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Phenethyl-N'-(2,2,6,6-tetramethyl-piperidin-4-yl)-oxalamide
CID 1875372
2-[[2-[4-[5-Fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 57397741
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67379019
(3S,6S)-3-isobutyl-4-((1R,2R)-2-phenylcyclopropanecarbonyl)-6-propylpiperazin-2-one
CID 68158563
CID 76313916
CID 76313916
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide; oxalic acid
CID 16192685
(2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535887
(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535889
(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535891
(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione
CID 53299357
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-(4-phenylphenyl)cyclopropyl]amino]ethanone
CID 67370445
1-(4-ethylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67378515

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 118483755) is 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)CN[C@]2(C)C[C@H]2c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CAAQPIHWJVUPSS-KPVRICSOSA-N. The full InChI is InChI=1S/C17H25N3O.C2HF3O2/c1-17(12-15(17)14-6-4-3-5-7-14)18-13-16(21)20-10-8-19(2)9-11-20;3-2(4,5)1(6)7/h3-7,15,18H,8-13H2,1-2H3;(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 401.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118483755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).