[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone

C21H27F3N2O2 — CID 124856779

IUPAC[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESO=C(N1CCO[C@@H]2CCCC[C@@H]21)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)20(10-11-25(15-20)14-16-6-2-1-3-7-16)19(27)26-12-13-28-18-9-5-4-8-17(18)26/h1-3,6-7,17-18H,4-5,8-15H2/t17-,18+,20-/m0/s1
InChIKeyRUMQXHSATWOVTG-NSHGMRRFSA-N
MW396.45 g/mol
LogP3.61
Rot. Bonds3

About [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone

[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone (PubChem CID 124856779) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
PubChem CID124856779
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESO=C(N1CCO[C@@H]2CCCC[C@@H]21)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)20(10-11-25(15-20)14-16-6-2-1-3-7-16)19(27)26-12-13-28-18-9-5-4-8-17(18)26/h1-3,6-7,17-18H,4-5,8-15H2/t17-,18+,20-/m0/s1
InChIKeyRUMQXHSATWOVTG-NSHGMRRFSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806
[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579598
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86949730
(4-benzyl-2-methylpiperazin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 169115361
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone (CID 124856779) is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone is O=C(N1CCO[C@@H]2CCCC[C@@H]21)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The InChIKey is RUMQXHSATWOVTG-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c22-21(23,24)20(10-11-25(15-20)14-16-6-2-1-3-7-16)19(27)26-12-13-28-18-9-5-4-8-17(18)26/h1-3,6-7,17-18H,4-5,8-15H2/t17-,18+,20-/m0/s1.
What are the key properties of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone has a molecular weight of 396.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 124856779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).