1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone

C26H14Cl2F6N2O2 — CID 46841093

IUPAC1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccn(-c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3ccccc23)c1)C(F)(F)F
InChIInChI=1S/C26H14Cl2F6N2O2/c27-16-9-15(10-17(28)11-16)24(26(32,33)34)12-21(35-38-24)19-5-6-22(20-4-2-1-3-18(19)20)36-8-7-14(13-36)23(37)25(29,30)31/h1-11,13H,12H2
InChIKeyBWFPWNFNNVGSEM-UHFFFAOYSA-N
MW571.30 g/mol
LogP8.26
Rot. Bonds4

About 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone

1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 46841093) has the molecular formula C26H14Cl2F6N2O2 and a molecular weight of 571.30 g/mol. Its IUPAC name is 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID46841093
Molecular FormulaC26H14Cl2F6N2O2
Molecular Weight571.30 g/mol
Exact Mass570.03
IUPAC Name1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccn(-c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3ccccc23)c1)C(F)(F)F
InChIInChI=1S/C26H14Cl2F6N2O2/c27-16-9-15(10-17(28)11-16)24(26(32,33)34)12-21(35-38-24)19-5-6-22(20-4-2-1-3-18(19)20)36-8-7-14(13-36)23(37)25(29,30)31/h1-11,13H,12H2
InChIKeyBWFPWNFNNVGSEM-UHFFFAOYSA-N
XLogP8.26
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.30
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone (CID 46841093) is 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone is O=C(c1ccn(-c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3ccccc23)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is BWFPWNFNNVGSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl2F6N2O2/c27-16-9-15(10-17(28)11-16)24(26(32,33)34)12-21(35-38-24)19-5-6-22(20-4-2-1-3-18(19)20)36-8-7-14(13-36)23(37)25(29,30)31/h1-11,13H,12H2.
What are the key properties of 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 571.30 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalen-1-yl]pyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 46841093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).