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

C23H19F6N5O4 — CID 118555912

IUPAC[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(C(=O)c3cc4n[nH]nc4cc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C23H19F6N5O4/c24-22(25,26)17-6-19-18(30-32-31-19)5-16(17)20(35)33-7-13-9-34(10-14(13)8-33)21(36)37-11-12-1-3-15(4-2-12)38-23(27,28)29/h1-6,13-14H,7-11H2,(H,30,31,32)/t13-,14-/m0/s1
InChIKeyMSFMOBDXAFDSPJ-KBPBESRZSA-N
MW543.42 g/mol
LogP4.22
Rot. Bonds4

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

[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118555912) has the molecular formula C23H19F6N5O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118555912
Molecular FormulaC23H19F6N5O4
Molecular Weight543.42 g/mol
Exact Mass543.13
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(C(=O)c3cc4n[nH]nc4cc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C23H19F6N5O4/c24-22(25,26)17-6-19-18(30-32-31-19)5-16(17)20(35)33-7-13-9-34(10-14(13)8-33)21(36)37-11-12-1-3-15(4-2-12)38-23(27,28)29/h1-6,13-14H,7-11H2,(H,30,31,32)/t13-,14-/m0/s1
InChIKeyMSFMOBDXAFDSPJ-KBPBESRZSA-N
XLogP4.22
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10669268, Example 4.58
CID 118270607
US10849881, Example 1.003
CID 122545308
US10669268, Example 4.55
CID 118270391
(E)-1-((3aR,8aS)-2-(1H-benzo[d][1,2,3]triazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(7H)-yl)-3-(3-fluoro-4-(trifluoromethoxy)phenyl)prop-2-en-1-one
CID 73425922
US10669268, Example 4.50
CID 118270433
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 72714468
US10669268, Example 15.73
CID 73506275
(3aR,3bS,6aR,6bS)-5-(1H-Benzotriazole-5-carbonyl)-octahydro-cyclobuta[1,2-c;3,4-c']dipyrrole-2-carboxylic acid 4-trifluoromethoxy-benzyl ester
CID 118111498
US10849881, Example 1.001
CID 118111511
US10669268, Example 15.26
CID 118270009
US10669268, Example 4.45
CID 118270053
US10669268, Example 1.57
CID 118270070

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118555912) is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-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)cc1)N1C[C@@H]2CN(C(=O)c3cc4n[nH]nc4cc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is MSFMOBDXAFDSPJ-KBPBESRZSA-N. The full InChI is InChI=1S/C23H19F6N5O4/c24-22(25,26)17-6-19-18(30-32-31-19)5-16(17)20(35)33-7-13-9-34(10-14(13)8-33)21(36)37-11-12-1-3-15(4-2-12)38-23(27,28)29/h1-6,13-14H,7-11H2,(H,30,31,32)/t13-,14-/m0/s1.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 543.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[6-(trifluoromethyl)-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118555912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).