[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone

C14H14F3N5O — CID 141397776

IUPAC[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone
SMILESO=C(c1cc2n[nH]nc2cc1C(F)(F)F)N1C[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)10-2-12-11(19-21-20-12)1-9(10)13(23)22-5-7-3-18-4-8(7)6-22/h1-2,7-8,18H,3-6H2,(H,19,20,21)/t7-,8-/m0/s1
InChIKeyBYUCZAKNYQLNIX-YUMQZZPRSA-N
MW325.29 g/mol
LogP1.27
Rot. Bonds1

About [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone (PubChem CID 141397776) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone
PubChem CID141397776
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone
SMILESO=C(c1cc2n[nH]nc2cc1C(F)(F)F)N1C[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)10-2-12-11(19-21-20-12)1-9(10)13(23)22-5-7-3-18-4-8(7)6-22/h1-2,7-8,18H,3-6H2,(H,19,20,21)/t7-,8-/m0/s1
InChIKeyBYUCZAKNYQLNIX-YUMQZZPRSA-N
XLogP1.27
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone with MolForge

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Related Compounds

US10669268, Example 19.18
CID 73507141
US10669268, Example 19.19
CID 73507144
US10669268, Example 19.21
CID 73507140
N-butyl-2H-benzotriazole-5-carboxamide
CID 24563940
n-Isopropyl-2h-benzo[d][1,2,3]triazole-5-carboxamide
CID 43036237
US10669268, Example 4.15
CID 73505429
Chem-US-00316
CID 73507365
2-[(7-fluoro-2H-benzotriazol-5-yl)methyl]-3-methyl-3H-isoindol-1-one
CID 176906694
(E)-1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 178185052
US10669268, Example 4.22
CID 73505430
N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
CID 35977988
N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide
CID 6736078

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone?
The IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone (CID 141397776) is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone?
The canonical SMILES for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone is O=C(c1cc2n[nH]nc2cc1C(F)(F)F)N1C[C@@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone?
The InChIKey is BYUCZAKNYQLNIX-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H14F3N5O/c15-14(16,17)10-2-12-11(19-21-20-12)1-9(10)13(23)22-5-7-3-18-4-8(7)6-22/h1-2,7-8,18H,3-6H2,(H,19,20,21)/t7-,8-/m0/s1.
What are the key properties of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone?
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone has a molecular weight of 325.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-2H-benzotriazol-5-yl]methanone is sourced from PubChem (CID 141397776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).