3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole

C30H24F10N2O2 — CID 123441660

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H24F10N2O2/c1-13(2)19-9-21(24(43-3)11-23(19)31)22-12-41-25(30(38,39)40)10-20(22)17-4-5-18-26(17)42-44-27(18)14-6-15(28(32,33)34)8-16(7-14)29(35,36)37/h6-13,17-18,27H,4-5H2,1-3H3
InChIKeyNODHEFUIORLTNO-UHFFFAOYSA-N
MW634.51 g/mol
LogP9.70
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole

3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole (PubChem CID 123441660) has the molecular formula C30H24F10N2O2 and a molecular weight of 634.51 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
PubChem CID123441660
Molecular FormulaC30H24F10N2O2
Molecular Weight634.51 g/mol
Exact Mass634.17
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H24F10N2O2/c1-13(2)19-9-21(24(43-3)11-23(19)31)22-12-41-25(30(38,39)40)10-20(22)17-4-5-18-26(17)42-44-27(18)14-6-15(28(32,33)34)8-16(7-14)29(35,36)37/h6-13,17-18,27H,4-5H2,1-3H3
InChIKeyNODHEFUIORLTNO-UHFFFAOYSA-N
XLogP9.70
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.51
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole (CID 123441660) is 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole is COc1cc(F)c(C(C)C)cc1-c1cnc(C(F)(F)F)cc1C1CCC2C1=NOC2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The InChIKey is NODHEFUIORLTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F10N2O2/c1-13(2)19-9-21(24(43-3)11-23(19)31)22-12-41-25(30(38,39)40)10-20(22)17-4-5-18-26(17)42-44-27(18)14-6-15(28(32,33)34)8-16(7-14)29(35,36)37/h6-13,17-18,27H,4-5H2,1-3H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole has a molecular weight of 634.51 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)-4-pyridinyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole is sourced from PubChem (CID 123441660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).