1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

C23H21F4N5O3 — CID 118270460

IUPAC1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C23H21F4N5O3/c24-17-7-13(1-5-20(17)35-23(25,26)27)2-6-21(33)31-9-15-11-32(12-16(15)10-31)22(34)14-3-4-18-19(8-14)29-30-28-18/h1,3-5,7-8,15-16H,2,6,9-12H2,(H,28,29,30)/t15-,16-/m1/s1
InChIKeyUOJHNYNMRWUBDB-HZPDHXFCSA-N
MW491.45 g/mol
LogP3.16
Rot. Bonds5

About 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 118270460) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID118270460
Molecular FormulaC23H21F4N5O3
Molecular Weight491.45 g/mol
Exact Mass491.16
IUPAC Name1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C23H21F4N5O3/c24-17-7-13(1-5-20(17)35-23(25,26)27)2-6-21(33)31-9-15-11-32(12-16(15)10-31)22(34)14-3-4-18-19(8-14)29-30-28-18/h1,3-5,7-8,15-16H,2,6,9-12H2,(H,28,29,30)/t15-,16-/m1/s1
InChIKeyUOJHNYNMRWUBDB-HZPDHXFCSA-N
XLogP3.16
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (CID 118270460) is 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is UOJHNYNMRWUBDB-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H21F4N5O3/c24-17-7-13(1-5-20(17)35-23(25,26)27)2-6-21(33)31-9-15-11-32(12-16(15)10-31)22(34)14-3-4-18-19(8-14)29-30-28-18/h1,3-5,7-8,15-16H,2,6,9-12H2,(H,28,29,30)/t15-,16-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?
1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 491.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 118270460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).