2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C12H11ClF3N3O2 — CID 129278772

IUPAC2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(Cl)n3)C[C@@H]12
InChIInChI=1S/C12H11ClF3N3O2/c13-11-17-8(12(14,15)16)2-9(18-11)19-3-6-5(1-10(20)21)7(6)4-19/h2,5-7H,1,3-4H2,(H,20,21)/t5?,6-,7+
InChIKeyQIYABNDDEVBSSD-DGUCWDHESA-N
MW321.69 g/mol
LogP2.31
Rot. Bonds3

About 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129278772) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129278772
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(Cl)n3)C[C@@H]12
InChIInChI=1S/C12H11ClF3N3O2/c13-11-17-8(12(14,15)16)2-9(18-11)19-3-6-5(1-10(20)21)7(6)4-19/h2,5-7H,1,3-4H2,(H,20,21)/t5?,6-,7+
InChIKeyQIYABNDDEVBSSD-DGUCWDHESA-N
XLogP2.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129278772) is 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is O=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(Cl)n3)C[C@@H]12.
What is the InChIKey of 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is QIYABNDDEVBSSD-DGUCWDHESA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c13-11-17-8(12(14,15)16)2-9(18-11)19-3-6-5(1-10(20)21)7(6)4-19/h2,5-7H,1,3-4H2,(H,20,21)/t5?,6-,7+.
What are the key properties of 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 321.69 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129278772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).