6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile

C44H38F3N3O2 — CID 169301589

IUPAC6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCC(C)c1cc(-c2cnc(C(C)(C)C)o2)cc(C(C)C)c1-c1ccnc(-c2cccc3c2oc2c(-c4ccc(C(F)(F)F)cc4)c(C#N)ccc23)c1
InChIInChI=1S/C44H38F3N3O2/c1-24(2)34-19-29(37-23-50-42(51-37)43(5,6)7)20-35(25(3)4)39(34)27-17-18-49-36(21-27)33-10-8-9-31-32-16-13-28(22-48)38(41(32)52-40(31)33)26-11-14-30(15-12-26)44(45,46)47/h8-21,23-25H,1-7H3
InChIKeyJIUQNCYZXDJDJR-UHFFFAOYSA-N
MW697.80 g/mol
LogP13.07
Rot. Bonds6

About 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile

6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 169301589) has the molecular formula C44H38F3N3O2 and a molecular weight of 697.80 g/mol. Its IUPAC name is 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile
PubChem CID169301589
Molecular FormulaC44H38F3N3O2
Molecular Weight697.80 g/mol
Exact Mass697.29
IUPAC Name6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCC(C)c1cc(-c2cnc(C(C)(C)C)o2)cc(C(C)C)c1-c1ccnc(-c2cccc3c2oc2c(-c4ccc(C(F)(F)F)cc4)c(C#N)ccc23)c1
InChIInChI=1S/C44H38F3N3O2/c1-24(2)34-19-29(37-23-50-42(51-37)43(5,6)7)20-35(25(3)4)39(34)27-17-18-49-36(21-27)33-10-8-9-31-32-16-13-28(22-48)38(41(32)52-40(31)33)26-11-14-30(15-12-26)44(45,46)47/h8-21,23-25H,1-7H3
InChIKeyJIUQNCYZXDJDJR-UHFFFAOYSA-N
XLogP13.07
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile with MolForge

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Related Compounds

4-(5-Cyano-7-isopropyl-1,3-benzoxazol-2-yl)-N-({4-[5-(trifluoromethyl)pyridin-2-yl]cyclohex-3-en-1-yl}methyl)benzamide
CID 25153005
7-Isopropyl-2-[4-({8-[4-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]dec-2-yl}carbonyl)phenyl]-1,3-benzoxazole-5-carbonitrile
CID 25169586
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-ylpyridin-3-yl]phenyl]phenyl]-4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazole
CID 57958484
2-[4-[4-[2-[4-[4-[5,6-Bis(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-ylpyridin-3-yl]phenyl]phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
CID 57958515
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-4,5,6,7-tetrafluoro-1,3-benzoxazole
CID 57958519
2-[4-[4-[6-Pyridin-2-yl-2-[4-[4-[4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]pyridin-3-yl]phenyl]phenyl]-4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazole
CID 57958541
2-[4-[4-[3-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-4,5,6,7-tetrafluoro-1,3-benzoxazole
CID 57958546
2-[4-[4-[2-[4-[4-(5,6-Difluoro-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6-difluoro-1,3-benzoxazole
CID 57958574
2-[4-[4-[3-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-ylpyridin-2-yl]phenyl]phenyl]-4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazole
CID 57958577
2-[4-[4-[2-[4-[4-[4,7-Bis(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-ylpyridin-3-yl]phenyl]phenyl]-4,7-bis(trifluoromethyl)-1,3-benzoxazole
CID 57958641
2-[4-[2-[4-[3-[3-(1,3-Benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
CID 58795319
7-Propan-2-yl-2-[4-[8-[3-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
CID 70836085

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile (CID 169301589) is 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile is CC(C)c1cc(-c2cnc(C(C)(C)C)o2)cc(C(C)C)c1-c1ccnc(-c2cccc3c2oc2c(-c4ccc(C(F)(F)F)cc4)c(C#N)ccc23)c1.
What is the InChIKey of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile?
The InChIKey is JIUQNCYZXDJDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F3N3O2/c1-24(2)34-19-29(37-23-50-42(51-37)43(5,6)7)20-35(25(3)4)39(34)27-17-18-49-36(21-27)33-10-8-9-31-32-16-13-28(22-48)38(41(32)52-40(31)33)26-11-14-30(15-12-26)44(45,46)47/h8-21,23-25H,1-7H3.
What are the key properties of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile?
6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 697.80 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 169301589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).