(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one

C23H27F3N4O5 — CID 118555867

IUPAC(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESO=C1N[C@@H]2CCN(C(=O)N3C[C@@H]4CN(C(=O)CCc5ccc(OC(F)(F)F)cc5)C[C@H]4C3)C[C@H]2O1
InChIInChI=1S/C23H27F3N4O5/c24-23(25,26)35-17-4-1-14(2-5-17)3-6-20(31)29-9-15-11-30(12-16(15)10-29)22(33)28-8-7-18-19(13-28)34-21(32)27-18/h1-2,4-5,15-16,18-19H,3,6-13H2,(H,27,32)/t15-,16-,18+,19+/m0/s1
InChIKeyMZUCYPKPXJJMFQ-RNIPGJKVSA-N
MW496.49 g/mol
LogP2.21
Rot. Bonds4

About (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one

(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one (PubChem CID 118555867) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
PubChem CID118555867
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Name(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESO=C1N[C@@H]2CCN(C(=O)N3C[C@@H]4CN(C(=O)CCc5ccc(OC(F)(F)F)cc5)C[C@H]4C3)C[C@H]2O1
InChIInChI=1S/C23H27F3N4O5/c24-23(25,26)35-17-4-1-14(2-5-17)3-6-20(31)29-9-15-11-30(12-16(15)10-29)22(33)28-8-7-18-19(13-28)34-21(32)27-18/h1-2,4-5,15-16,18-19H,3,6-13H2,(H,27,32)/t15-,16-,18+,19+/m0/s1
InChIKeyMZUCYPKPXJJMFQ-RNIPGJKVSA-N
XLogP2.21
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one with MolForge

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Related Compounds

(3aS,7aR)-5-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 118270836
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120996743
6-[(3aR,6aR)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1-benzofuran-2-one
CID 149069135
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 119647269
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
(3aR,8aS)-N-[2-(2H-triazol-4-yl)ethyl]-6-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 118568428
(2R)-4-[3-[4-(trifluoromethoxy)phenyl]propanoyl]morpholine-2-carboxamide
CID 95174211
(3aS,6S)-6-[(3aR,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
CID 171932675
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119595712
6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one
CID 135249288
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
The IUPAC name of (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one (CID 118555867) is (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
The canonical SMILES for (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one is O=C1N[C@@H]2CCN(C(=O)N3C[C@@H]4CN(C(=O)CCc5ccc(OC(F)(F)F)cc5)C[C@H]4C3)C[C@H]2O1.
What is the InChIKey of (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
The InChIKey is MZUCYPKPXJJMFQ-RNIPGJKVSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c24-23(25,26)35-17-4-1-14(2-5-17)3-6-20(31)29-9-15-11-30(12-16(15)10-29)22(33)28-8-7-18-19(13-28)34-21(32)27-18/h1-2,4-5,15-16,18-19H,3,6-13H2,(H,27,32)/t15-,16-,18+,19+/m0/s1.
What are the key properties of (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one has a molecular weight of 496.49 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one is sourced from PubChem (CID 118555867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).