[(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

C31H32F3N3O3 — CID 171678188

IUPAC[(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C[C@H]3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC[C@H]3C2)c1
InChIInChI=1S/C31H32F3N3O3/c1-35(2)26-5-3-4-22(18-26)30(39)37-19-23-14-16-36(17-15-24(23)20-37)29(38)21-6-10-27(11-7-21)40-28-12-8-25(9-13-28)31(32,33)34/h3-13,18,23-24H,14-17,19-20H2,1-2H3/t23-,24+
InChIKeyHWXAIVDVIKNODZ-PSWAGMNNSA-N
MW551.61 g/mol
LogP6.19
Rot. Bonds5

About [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

[(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 171678188) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
PubChem CID171678188
Molecular FormulaC31H32F3N3O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name[(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C[C@H]3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC[C@H]3C2)c1
InChIInChI=1S/C31H32F3N3O3/c1-35(2)26-5-3-4-22(18-26)30(39)37-19-23-14-16-36(17-15-24(23)20-37)29(38)21-6-10-27(11-7-21)40-28-12-8-25(9-13-28)31(32,33)34/h3-13,18,23-24H,14-17,19-20H2,1-2H3/t23-,24+
InChIKeyHWXAIVDVIKNODZ-PSWAGMNNSA-N
XLogP6.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (CID 171678188) is [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is CN(C)c1cccc(C(=O)N2C[C@H]3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC[C@H]3C2)c1.
What is the InChIKey of [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is HWXAIVDVIKNODZ-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c1-35(2)26-5-3-4-22(18-26)30(39)37-19-23-14-16-36(17-15-24(23)20-37)29(38)21-6-10-27(11-7-21)40-28-12-8-25(9-13-28)31(32,33)34/h3-13,18,23-24H,14-17,19-20H2,1-2H3/t23-,24+.
What are the key properties of [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
[(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 551.61 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-2-[3-(dimethylamino)benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 171678188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).