(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C28H18F12N2O3 — CID 71526722

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1ncc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C28H18F12N2O3/c1-44-23-19(10-16(11-41-23)28(38,39)40)17-3-2-13(25(29,30)31)9-18(17)20-4-5-21-22(45-24(43)42(20)21)12-6-14(26(32,33)34)8-15(7-12)27(35,36)37/h2-3,6-11,20-22H,4-5H2,1H3/t20-,21-,22+/m0/s1
InChIKeyKKEMEOONJYLONL-FDFHNCONSA-N
MW658.44 g/mol
LogP9.23
Rot. Bonds4

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71526722) has the molecular formula C28H18F12N2O3 and a molecular weight of 658.44 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71526722
Molecular FormulaC28H18F12N2O3
Molecular Weight658.44 g/mol
Exact Mass658.11
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1ncc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C28H18F12N2O3/c1-44-23-19(10-16(11-41-23)28(38,39)40)17-3-2-13(25(29,30)31)9-18(17)20-4-5-21-22(45-24(43)42(20)21)12-6-14(26(32,33)34)8-15(7-12)27(35,36)37/h2-3,6-11,20-22H,4-5H2,1H3/t20-,21-,22+/m0/s1
InChIKeyKKEMEOONJYLONL-FDFHNCONSA-N
XLogP9.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.44
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 71526553
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525550
4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123824466
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525461
1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78098358
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-[(2R,3R)-2-methyl-6-oxopiperidin-3-yl]phenyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164611931
5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78098385
1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 123552172
4-[5-[2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123369438
5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 123632949
(1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 71526726
4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 137382932

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71526722) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1ncc(C(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is KKEMEOONJYLONL-FDFHNCONSA-N. The full InChI is InChI=1S/C28H18F12N2O3/c1-44-23-19(10-16(11-41-23)28(38,39)40)17-3-2-13(25(29,30)31)9-18(17)20-4-5-21-22(45-24(43)42(20)21)12-6-14(26(32,33)34)8-15(7-12)27(35,36)37/h2-3,6-11,20-22H,4-5H2,1H3/t20-,21-,22+/m0/s1.
What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 658.44 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71526722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).