(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C14H16F3N3O2S — CID 97401823

IUPAC(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)CC(F)(F)F)C[C@@H]3C2=O)cs1
InChIInChI=1S/C14H16F3N3O2S/c1-8-18-10(7-23-8)5-20-4-9-3-19(6-11(9)13(20)22)12(21)2-14(15,16)17/h7,9,11H,2-6H2,1H3/t9-,11-/m0/s1
InChIKeyUGDFISWXDPTZMP-ONGXEEELSA-N
MW347.36 g/mol
LogP1.82
Rot. Bonds3

About (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401823) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401823
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)CC(F)(F)F)C[C@@H]3C2=O)cs1
InChIInChI=1S/C14H16F3N3O2S/c1-8-18-10(7-23-8)5-20-4-9-3-19(6-11(9)13(20)22)12(21)2-14(15,16)17/h7,9,11H,2-6H2,1H3/t9-,11-/m0/s1
InChIKeyUGDFISWXDPTZMP-ONGXEEELSA-N
XLogP1.82
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97401823) is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1nc(CN2C[C@@H]3CN(C(=O)CC(F)(F)F)C[C@@H]3C2=O)cs1.
What is the InChIKey of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UGDFISWXDPTZMP-ONGXEEELSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-8-18-10(7-23-8)5-20-4-9-3-19(6-11(9)13(20)22)12(21)2-14(15,16)17/h7,9,11H,2-6H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 347.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).