(3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C20H22F3N5O — CID 118880172

IUPAC(3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C20H22F3N5O/c1-12-7-13(2)25-18(24-12)26-19(29)28-10-14-8-27(9-15(14)11-28)17-6-4-3-5-16(17)20(21,22)23/h3-7,14-15H,8-11H2,1-2H3,(H,24,25,26,29)/t14-,15+
InChIKeyHWQDZFCZQFAXKD-GASCZTMLSA-N
MW405.42 g/mol
LogP3.71
Rot. Bonds2

About (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 118880172) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID118880172
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name(3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C20H22F3N5O/c1-12-7-13(2)25-18(24-12)26-19(29)28-10-14-8-27(9-15(14)11-28)17-6-4-3-5-16(17)20(21,22)23/h3-7,14-15H,8-11H2,1-2H3,(H,24,25,26,29)/t14-,15+
InChIKeyHWQDZFCZQFAXKD-GASCZTMLSA-N
XLogP3.71
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 118880172) is (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is Cc1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.
What is the InChIKey of (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is HWQDZFCZQFAXKD-GASCZTMLSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-12-7-13(2)25-18(24-12)26-19(29)28-10-14-8-27(9-15(14)11-28)17-6-4-3-5-16(17)20(21,22)23/h3-7,14-15H,8-11H2,1-2H3,(H,24,25,26,29)/t14-,15+.
What are the key properties of (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 118880172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).