tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

C39H33F9N2O4 — CID 118168627

IUPACtert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C39H33F9N2O4/c1-19-12-20(35(51)53-36(2,3)4)6-8-26(19)22-15-31(34(52-5)49-18-22)27-9-7-23(37(40,41)42)17-30(27)28-10-11-29-32(28)50-54-33(29)21-13-24(38(43,44)45)16-25(14-21)39(46,47)48/h6-9,12-18,28-29,33H,10-11H2,1-5H3
InChIKeyFVPASUOWENJDCG-UHFFFAOYSA-N
MW764.68 g/mol
LogP11.37
Rot. Bonds6

About tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (PubChem CID 118168627) has the molecular formula C39H33F9N2O4 and a molecular weight of 764.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
PubChem CID118168627
Molecular FormulaC39H33F9N2O4
Molecular Weight764.68 g/mol
Exact Mass764.23
IUPAC Nametert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C39H33F9N2O4/c1-19-12-20(35(51)53-36(2,3)4)6-8-26(19)22-15-31(34(52-5)49-18-22)27-9-7-23(37(40,41)42)17-30(27)28-10-11-29-32(28)50-54-33(29)21-13-24(38(43,44)45)16-25(14-21)39(46,47)48/h6-9,12-18,28-29,33H,10-11H2,1-5H3
InChIKeyFVPASUOWENJDCG-UHFFFAOYSA-N
XLogP11.37
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.68
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (CID 118168627) is tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The InChIKey is FVPASUOWENJDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F9N2O4/c1-19-12-20(35(51)53-36(2,3)4)6-8-26(19)22-15-31(34(52-5)49-18-22)27-9-7-23(37(40,41)42)17-30(27)28-10-11-29-32(28)50-54-33(29)21-13-24(38(43,44)45)16-25(14-21)39(46,47)48/h6-9,12-18,28-29,33H,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate has a molecular weight of 764.68 g/mol, XLogP of 11.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 118168627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).