1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C28H31F3N2O5 — CID 171698950

IUPAC1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CCCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)[C@H]3C2)cc1OCC1CC1
InChIInChI=1S/C28H31F3N2O5/c1-36-24-11-8-20(14-25(24)37-17-19-4-5-19)27(35)32-15-21-3-2-12-33(23(21)16-32)26(34)13-18-6-9-22(10-7-18)38-28(29,30)31/h6-11,14,19,21,23H,2-5,12-13,15-17H2,1H3/t21-,23+/m1/s1
InChIKeyLNMVXRHPDVEJPO-GGAORHGYSA-N
MW532.56 g/mol
LogP4.69
Rot. Bonds8

About 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171698950) has the molecular formula C28H31F3N2O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171698950
Molecular FormulaC28H31F3N2O5
Molecular Weight532.56 g/mol
Exact Mass532.22
IUPAC Name1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CCCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)[C@H]3C2)cc1OCC1CC1
InChIInChI=1S/C28H31F3N2O5/c1-36-24-11-8-20(14-25(24)37-17-19-4-5-19)27(35)32-15-21-3-2-12-33(23(21)16-32)26(34)13-18-6-9-22(10-7-18)38-28(29,30)31/h6-11,14,19,21,23H,2-5,12-13,15-17H2,1H3/t21-,23+/m1/s1
InChIKeyLNMVXRHPDVEJPO-GGAORHGYSA-N
XLogP4.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

[(3aS,7aS)-5-[2-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-[3-(cyclopropylmethoxy)-4-methoxyphenyl]methanone
CID 171698951
1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
CID 42437006
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 119634515
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
(3-cyclobutylazetidin-1-yl)-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
CID 126811108
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one
CID 171683641
1-[(4aR,8aS)-1-[2-(4-methylphenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 42371887
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 171698950) is 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is COc1ccc(C(=O)N2C[C@H]3CCCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)[C@H]3C2)cc1OCC1CC1.
What is the InChIKey of 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is LNMVXRHPDVEJPO-GGAORHGYSA-N. The full InChI is InChI=1S/C28H31F3N2O5/c1-36-24-11-8-20(14-25(24)37-17-19-4-5-19)27(35)32-15-21-3-2-12-33(23(21)16-32)26(34)13-18-6-9-22(10-7-18)38-28(29,30)31/h6-11,14,19,21,23H,2-5,12-13,15-17H2,1H3/t21-,23+/m1/s1.
What are the key properties of 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 532.56 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-6-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171698950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).