(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C14H15F3N2O2 — CID 43595596

IUPAC(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCC1CC2CNCC2N1C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C14H15F3N2O2/c1-6-2-7-4-18-5-10(7)19(6)14(21)8-3-9(15)12(17)13(20)11(8)16/h3,6-7,10,18,20H,2,4-5H2,1H3
InChIKeyYHSRLQAHVSOQBV-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.63
Rot. Bonds1

About (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 43595596) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID43595596
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCC1CC2CNCC2N1C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C14H15F3N2O2/c1-6-2-7-4-18-5-10(7)19(6)14(21)8-3-9(15)12(17)13(20)11(8)16/h3,6-7,10,18,20H,2,4-5H2,1H3
InChIKeyYHSRLQAHVSOQBV-UHFFFAOYSA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone with MolForge

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Related Compounds

(2-hydroxyphenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595524
(3,5-difluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595623
(2,6-difluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595615
(4-chloro-3-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 107990028
(2,5-dichlorothiophen-3-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 114021474
(4-chlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595523
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63762591
(1,3-dimethylpyrazol-4-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 102801977
(3,4-dichlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595419
(4-tert-butylphenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595411
N-(azetidin-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 66187235
(3-bromo-5-chlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 107939765

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 43595596) is (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is CC1CC2CNCC2N1C(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is YHSRLQAHVSOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-6-2-7-4-18-5-10(7)19(6)14(21)8-3-9(15)12(17)13(20)11(8)16/h3,6-7,10,18,20H,2,4-5H2,1H3.
What are the key properties of (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 300.28 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 43595596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).