[5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C21H19F3N6O4 — CID 118270053

IUPAC[5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cn1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C21H19F3N6O4/c22-21(23,24)34-16-3-2-15(25-6-16)11-33-20(32)30-9-13-7-29(8-14(13)10-30)19(31)12-1-4-17-18(5-12)27-28-26-17/h1-6,13-14H,7-11H2,(H,26,27,28)/t13-,14-/m0/s1
InChIKeyKMIKQNWZRCDBRN-KBPBESRZSA-N
MW476.42 g/mol
LogP2.59
Rot. Bonds4

About [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118270053) has the molecular formula C21H19F3N6O4 and a molecular weight of 476.42 g/mol. Its IUPAC name is [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118270053
Molecular FormulaC21H19F3N6O4
Molecular Weight476.42 g/mol
Exact Mass476.14
IUPAC Name[5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cn1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C21H19F3N6O4/c22-21(23,24)34-16-3-2-15(25-6-16)11-33-20(32)30-9-13-7-29(8-14(13)10-30)19(31)12-1-4-17-18(5-12)27-28-26-17/h1-6,13-14H,7-11H2,(H,26,27,28)/t13-,14-/m0/s1
InChIKeyKMIKQNWZRCDBRN-KBPBESRZSA-N
XLogP2.59
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118270053) is [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cn1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is KMIKQNWZRCDBRN-KBPBESRZSA-N. The full InChI is InChI=1S/C21H19F3N6O4/c22-21(23,24)34-16-3-2-15(25-6-16)11-33-20(32)30-9-13-7-29(8-14(13)10-30)19(31)12-1-4-17-18(5-12)27-28-26-17/h1-6,13-14H,7-11H2,(H,26,27,28)/t13-,14-/m0/s1.
What are the key properties of [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 476.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethoxy)-2-pyridinyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118270053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).