[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C24H24F3N5O5 — CID 118555817

IUPAC[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCOc1cc(OC(F)(F)F)ccc1COC(=O)N1CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C24H24F3N5O5/c1-35-21-9-18(37-24(25,26)27)4-2-16(21)13-36-23(34)31-7-6-15-10-32(12-17(15)11-31)22(33)14-3-5-19-20(8-14)29-30-28-19/h2-5,8-9,15,17H,6-7,10-13H2,1H3,(H,28,29,30)/t15-,17-/m0/s1
InChIKeyLFBSBOYOEUHYSN-RDJZCZTQSA-N
MW519.48 g/mol
LogP3.60
Rot. Bonds5

About [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 118555817) has the molecular formula C24H24F3N5O5 and a molecular weight of 519.48 g/mol. Its IUPAC name is [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID118555817
Molecular FormulaC24H24F3N5O5
Molecular Weight519.48 g/mol
Exact Mass519.17
IUPAC Name[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCOc1cc(OC(F)(F)F)ccc1COC(=O)N1CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C24H24F3N5O5/c1-35-21-9-18(37-24(25,26)27)4-2-16(21)13-36-23(34)31-7-6-15-10-32(12-17(15)11-31)22(33)14-3-5-19-20(8-14)29-30-28-19/h2-5,8-9,15,17H,6-7,10-13H2,1H3,(H,28,29,30)/t15-,17-/m0/s1
InChIKeyLFBSBOYOEUHYSN-RDJZCZTQSA-N
XLogP3.60
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 118555817) is [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is COc1cc(OC(F)(F)F)ccc1COC(=O)N1CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.
What is the InChIKey of [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is LFBSBOYOEUHYSN-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H24F3N5O5/c1-35-21-9-18(37-24(25,26)27)4-2-16(21)13-36-23(34)31-7-6-15-10-32(12-17(15)11-31)22(33)14-3-5-19-20(8-14)29-30-28-19/h2-5,8-9,15,17H,6-7,10-13H2,1H3,(H,28,29,30)/t15-,17-/m0/s1.
What are the key properties of [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 118555817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).