[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine

C18H22F3N3S — CID 68996835

IUPAC[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine
SMILESNC[C@@H]1C[C@H]1CN1CCN(c2csc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C18H22F3N3S/c19-18(20,21)14-1-2-15-16(11-25-17(15)8-14)24-5-3-23(4-6-24)10-13-7-12(13)9-22/h1-2,8,11-13H,3-7,9-10,22H2/t12-,13-/m0/s1
InChIKeyPDYMEUAECOLPRG-STQMWFEESA-N
MW369.46 g/mol
LogP3.64
Rot. Bonds4

About [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine

[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine (PubChem CID 68996835) has the molecular formula C18H22F3N3S and a molecular weight of 369.46 g/mol. Its IUPAC name is [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine
PubChem CID68996835
Molecular FormulaC18H22F3N3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine
SMILESNC[C@@H]1C[C@H]1CN1CCN(c2csc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C18H22F3N3S/c19-18(20,21)14-1-2-15-16(11-25-17(15)8-14)24-5-3-23(4-6-24)10-13-7-12(13)9-22/h1-2,8,11-13H,3-7,9-10,22H2/t12-,13-/m0/s1
InChIKeyPDYMEUAECOLPRG-STQMWFEESA-N
XLogP3.64
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine with MolForge

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Related Compounds

6-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]hexanamide
CID 23136822
N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
CID 58817763
N-cyclohexyl-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
CID 58817663
(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 154544064
(2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile
CID 142164267
1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 130454920
S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine
CID 174875356
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
1-(5-tert-butyl-1-benzothiophen-3-yl)piperazine
CID 164933943
1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 170361843
2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627017

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine?
The IUPAC name of [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine (CID 68996835) is [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine.
What is the SMILES notation for [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine?
The canonical SMILES for [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine is NC[C@@H]1C[C@H]1CN1CCN(c2csc3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine?
The InChIKey is PDYMEUAECOLPRG-STQMWFEESA-N. The full InChI is InChI=1S/C18H22F3N3S/c19-18(20,21)14-1-2-15-16(11-25-17(15)8-14)24-5-3-23(4-6-24)10-13-7-12(13)9-22/h1-2,8,11-13H,3-7,9-10,22H2/t12-,13-/m0/s1.
What are the key properties of [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine?
[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine has a molecular weight of 369.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine is sourced from PubChem (CID 68996835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).