(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C19H20F3NO2S — CID 154544064

IUPAC(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC1CN1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C19H20F3NO2S/c20-19(21,22)13-1-2-14-16(10-26-17(14)8-13)11-3-5-23(6-4-11)9-12-7-15(12)18(24)25/h1-2,8,10-12,15H,3-7,9H2,(H,24,25)/t12?,15-/m1/s1
InChIKeyFZOLDKLJRIYNGB-WPZCJLIBSA-N
MW383.44 g/mol
LogP4.82
Rot. Bonds4

About (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 154544064) has the molecular formula C19H20F3NO2S and a molecular weight of 383.44 g/mol. Its IUPAC name is (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID154544064
Molecular FormulaC19H20F3NO2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC1CN1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C19H20F3NO2S/c20-19(21,22)13-1-2-14-16(10-26-17(14)8-13)11-3-5-23(6-4-11)9-12-7-15(12)18(24)25/h1-2,8,10-12,15H,3-7,9H2,(H,24,25)/t12?,15-/m1/s1
InChIKeyFZOLDKLJRIYNGB-WPZCJLIBSA-N
XLogP4.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1R)-2-[[4-[1-methyl-6-(trifluoromethyl)indazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 142164302
copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
CID 157343130
[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine
CID 68996835
1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
CID 117196113
[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-phenylmethanone
CID 67117372
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
1-benzoyl-3-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 139748075
3-cyclopropyl-1-benzothiophene-5-carboxylic acid
CID 84683832
N-cyclohexyl-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
CID 58817663
2-(piperidin-1-ylmethyl)cyclopropane-1-carboxylic acid
CID 67187694
[2-(ethylaminomethyl)cyclopropyl]-[4-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 155199461

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 154544064) is (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1CC1CN1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FZOLDKLJRIYNGB-WPZCJLIBSA-N. The full InChI is InChI=1S/C19H20F3NO2S/c20-19(21,22)13-1-2-14-16(10-26-17(14)8-13)11-3-5-23(6-4-11)9-12-7-15(12)18(24)25/h1-2,8,10-12,15H,3-7,9H2,(H,24,25)/t12?,15-/m1/s1.
What are the key properties of (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154544064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).