[(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone

C20H20F3N3O3 — CID 171675416

IUPAC[(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2ccccc12)N1CCC[C@@H]2CN(C(=O)C3(C(F)(F)F)CC3)C[C@@H]21
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)19(7-8-19)18(28)25-10-12-4-3-9-26(15(12)11-25)17(27)16-13-5-1-2-6-14(13)24-29-16/h1-2,5-6,12,15H,3-4,7-11H2/t12-,15+/m1/s1
InChIKeyBRRJKSIXHWAPMV-DOMZBBRYSA-N
MW407.39 g/mol
LogP3.23
Rot. Bonds2

About [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone

[(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone (PubChem CID 171675416) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone
PubChem CID171675416
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name[(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2ccccc12)N1CCC[C@@H]2CN(C(=O)C3(C(F)(F)F)CC3)C[C@@H]21
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)19(7-8-19)18(28)25-10-12-4-3-9-26(15(12)11-25)17(27)16-13-5-1-2-6-14(13)24-29-16/h1-2,5-6,12,15H,3-4,7-11H2/t12-,15+/m1/s1
InChIKeyBRRJKSIXHWAPMV-DOMZBBRYSA-N
XLogP3.23
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone (CID 171675416) is [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone is O=C(c1onc2ccccc12)N1CCC[C@@H]2CN(C(=O)C3(C(F)(F)F)CC3)C[C@@H]21.
What is the InChIKey of [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
The InChIKey is BRRJKSIXHWAPMV-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)19(7-8-19)18(28)25-10-12-4-3-9-26(15(12)11-25)17(27)16-13-5-1-2-6-14(13)24-29-16/h1-2,5-6,12,15H,3-4,7-11H2/t12-,15+/m1/s1.
What are the key properties of [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
[(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone has a molecular weight of 407.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-6-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 171675416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).