2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride

C16H21Cl2F3N2O3 — CID 68767255

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C(c1ccccc1OC(F)(F)F)N1CCN2CCCC2C1
InChIInChI=1S/C16H19F3N2O3.2ClH/c17-16(18,19)24-13-6-2-1-5-12(13)14(15(22)23)21-9-8-20-7-3-4-11(20)10-21;;/h1-2,5-6,11,14H,3-4,7-10H2,(H,22,23);2*1H
InChIKeyWAWSHQPCMBWZFP-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.33
Rot. Bonds4

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride (PubChem CID 68767255) has the molecular formula C16H21Cl2F3N2O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride
PubChem CID68767255
Molecular FormulaC16H21Cl2F3N2O3
Molecular Weight417.26 g/mol
Exact Mass416.09
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C(c1ccccc1OC(F)(F)F)N1CCN2CCCC2C1
InChIInChI=1S/C16H19F3N2O3.2ClH/c17-16(18,19)24-13-6-2-1-5-12(13)14(15(22)23)21-9-8-20-7-3-4-11(20)10-21;;/h1-2,5-6,11,14H,3-4,7-10H2,(H,22,23);2*1H
InChIKeyWAWSHQPCMBWZFP-UHFFFAOYSA-N
XLogP3.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride (CID 68767255) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)C(c1ccccc1OC(F)(F)F)N1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride?
The InChIKey is WAWSHQPCMBWZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3.2ClH/c17-16(18,19)24-13-6-2-1-5-12(13)14(15(22)23)21-9-8-20-7-3-4-11(20)10-21;;/h1-2,5-6,11,14H,3-4,7-10H2,(H,22,23);2*1H.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride has a molecular weight of 417.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride is sourced from PubChem (CID 68767255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).