(6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C22H23F3N2O2 — CID 132523638

IUPAC(6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OCC2C[C@@H]([C@H](Nc3ccccc3)c3ccccc3C(F)(F)F)C(=O)N21
InChIInChI=1S/C22H23F3N2O2/c1-21(2)27-15(13-29-21)12-17(20(27)28)19(26-14-8-4-3-5-9-14)16-10-6-7-11-18(16)22(23,24)25/h3-11,15,17,19,26H,12-13H2,1-2H3/t15?,17-,19+/m0/s1
InChIKeyRPSVMEWQKRCVSZ-IYSUZNMVSA-N
MW404.43 g/mol
LogP4.84
Rot. Bonds4

About (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 132523638) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID132523638
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OCC2C[C@@H]([C@H](Nc3ccccc3)c3ccccc3C(F)(F)F)C(=O)N21
InChIInChI=1S/C22H23F3N2O2/c1-21(2)27-15(13-29-21)12-17(20(27)28)19(26-14-8-4-3-5-9-14)16-10-6-7-11-18(16)22(23,24)25/h3-11,15,17,19,26H,12-13H2,1-2H3/t15?,17-,19+/m0/s1
InChIKeyRPSVMEWQKRCVSZ-IYSUZNMVSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

N-[1-[2-(trifluoromethyl)phenyl]propyl]aniline
CID 15399389
[(2,2-dimethylcyclopropyl)-[2-(trifluoromethyl)phenyl]methyl]hydrazine
CID 107005670
trans-(1R,2R)-N-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 100842374
N-[3-bicyclo[3.1.0]hexanyl-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115853839
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 103459409
2-(1-ethylpiperidin-4-yl)-N-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 97193145
1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 52538350
N-[(2-methylcyclopropyl)-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65420429
(1S)-N-methyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 24890731
N-[(1-methylcyclopropyl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 113348726
N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 22525611
N-[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]-3-methyloxetane-3-carboxamide
CID 138024701

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 132523638) is (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OCC2C[C@@H]([C@H](Nc3ccccc3)c3ccccc3C(F)(F)F)C(=O)N21.
What is the InChIKey of (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is RPSVMEWQKRCVSZ-IYSUZNMVSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-21(2)27-15(13-29-21)12-17(20(27)28)19(26-14-8-4-3-5-9-14)16-10-6-7-11-18(16)22(23,24)25/h3-11,15,17,19,26H,12-13H2,1-2H3/t15?,17-,19+/m0/s1.
What are the key properties of (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 404.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(S)-anilino-[2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 132523638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).