(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid

C16H19F3N2O2 — CID 68742148

IUPAC(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1C1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H19F3N2O2/c1-10-9-20(15(22)23)6-7-21(10)14-5-3-11-2-4-12(8-13(11)14)16(17,18)19/h2,4,8,10,14H,3,5-7,9H2,1H3,(H,22,23)/t10-,14?/m0/s1
InChIKeyWRPJPCNSYVNEPO-XLLULAGJSA-N
MW328.33 g/mol
LogP3.38
Rot. Bonds1

About (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid

(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid (PubChem CID 68742148) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid
PubChem CID68742148
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1C1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H19F3N2O2/c1-10-9-20(15(22)23)6-7-21(10)14-5-3-11-2-4-12(8-13(11)14)16(17,18)19/h2,4,8,10,14H,3,5-7,9H2,1H3,(H,22,23)/t10-,14?/m0/s1
InChIKeyWRPJPCNSYVNEPO-XLLULAGJSA-N
XLogP3.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid (CID 68742148) is (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1C1CCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid?
The InChIKey is WRPJPCNSYVNEPO-XLLULAGJSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-10-9-20(15(22)23)6-7-21(10)14-5-3-11-2-4-12(8-13(11)14)16(17,18)19/h2,4,8,10,14H,3,5-7,9H2,1H3,(H,22,23)/t10-,14?/m0/s1.
What are the key properties of (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid?
(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68742148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).