(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

C34H29F9N2O4 — CID 164611931

IUPAC(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
SMILESCOc1ccc([C@H]2CCC(=O)N[C@@H]2C)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/C34H29F9N2O4/c1-16-22(6-10-29(46)44-16)17-3-9-28(48-2)25(13-17)23-5-4-19(32(35,36)37)15-24(23)26-7-8-27-30(49-31(47)45(26)27)18-11-20(33(38,39)40)14-21(12-18)34(41,42)43/h3-5,9,11-16,22,26-27,30H,6-8,10H2,1-2H3,(H,44,46)/t16-,22+,26+,27+,30-/m1/s1
InChIKeyRJAXAOZBMJAVJN-WLCDSKTPSA-N
MW700.60 g/mol
LogP9.20
Rot. Bonds5

About (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

(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 (PubChem CID 164611931) has the molecular formula C34H29F9N2O4 and a molecular weight of 700.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164611931
Molecular FormulaC34H29F9N2O4
Molecular Weight700.60 g/mol
Exact Mass700.20
IUPAC Name(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
SMILESCOc1ccc([C@H]2CCC(=O)N[C@@H]2C)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/C34H29F9N2O4/c1-16-22(6-10-29(46)44-16)17-3-9-28(48-2)25(13-17)23-5-4-19(32(35,36)37)15-24(23)26-7-8-27-30(49-31(47)45(26)27)18-11-20(33(38,39)40)14-21(12-18)34(41,42)43/h3-5,9,11-16,22,26-27,30H,6-8,10H2,1-2H3,(H,44,46)/t16-,22+,26+,27+,30-/m1/s1
InChIKeyRJAXAOZBMJAVJN-WLCDSKTPSA-N
XLogP9.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.60
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2CCC(=O)N[C@@H]2C)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-[(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?
The InChIKey is RJAXAOZBMJAVJN-WLCDSKTPSA-N. The full InChI is InChI=1S/C34H29F9N2O4/c1-16-22(6-10-29(46)44-16)17-3-9-28(48-2)25(13-17)23-5-4-19(32(35,36)37)15-24(23)26-7-8-27-30(49-31(47)45(26)27)18-11-20(33(38,39)40)14-21(12-18)34(41,42)43/h3-5,9,11-16,22,26-27,30H,6-8,10H2,1-2H3,(H,44,46)/t16-,22+,26+,27+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 700.60 g/mol, XLogP of 9.20, 5 rotatable bonds, 1 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-[(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 is sourced from PubChem (CID 164611931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).