3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole

C29H29F2N3O — CID 142879553

IUPAC3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole
SMILESCC(C)(C)C1(C)N=C(c2ccc(-c3ccc([C@H]4CCC(c5c(F)cccc5F)=N4)cc3)cc2)ON1
InChIInChI=1S/C29H29F2N3O/c1-28(2,3)29(4)33-27(35-34-29)21-14-10-19(11-15-21)18-8-12-20(13-9-18)24-16-17-25(32-24)26-22(30)6-5-7-23(26)31/h5-15,24,34H,16-17H2,1-4H3/t24-,29?/m1/s1
InChIKeyOGFAIFXUBQMJRG-OEXUWWALSA-N
MW473.57 g/mol
LogP7.00
Rot. Bonds4

About 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole

3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole (PubChem CID 142879553) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole
PubChem CID142879553
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole
SMILESCC(C)(C)C1(C)N=C(c2ccc(-c3ccc([C@H]4CCC(c5c(F)cccc5F)=N4)cc3)cc2)ON1
InChIInChI=1S/C29H29F2N3O/c1-28(2,3)29(4)33-27(35-34-29)21-14-10-19(11-15-21)18-8-12-20(13-9-18)24-16-17-25(32-24)26-22(30)6-5-7-23(26)31/h5-15,24,34H,16-17H2,1-4H3/t24-,29?/m1/s1
InChIKeyOGFAIFXUBQMJRG-OEXUWWALSA-N
XLogP7.00
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole with MolForge

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Related Compounds

N-[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methoxy]-1-phenylethanimine
CID 139785536
5,5-bis(4-methylphenyl)-3-phenyl-2H-1,2,4-oxadiazole
CID 85837763
3,5,5-tris(4-methylphenyl)-2H-1,2,4-oxadiazole
CID 85837765
(E)-N-[(2-fluorophenyl)methoxy]-1-[5-(4-methylphenyl)-2-phenyl-2H-imidazol-4-yl]methanimine
CID 71492636
3-Phenyl-5-(4-phenylphenyl)-2,3-dihydro-1,2,4-oxadiazole
CID 173004863
(E)-1-[5-(4-methylphenyl)-2-phenyl-2H-imidazol-4-yl]-N-phenylmethoxymethanimine
CID 71492481
N-[[4-[C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]methyl]cyclopentanamine
CID 124121645

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole (CID 142879553) is 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole is CC(C)(C)C1(C)N=C(c2ccc(-c3ccc([C@H]4CCC(c5c(F)cccc5F)=N4)cc3)cc2)ON1.
What is the InChIKey of 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole?
The InChIKey is OGFAIFXUBQMJRG-OEXUWWALSA-N. The full InChI is InChI=1S/C29H29F2N3O/c1-28(2,3)29(4)33-27(35-34-29)21-14-10-19(11-15-21)18-8-12-20(13-9-18)24-16-17-25(32-24)26-22(30)6-5-7-23(26)31/h5-15,24,34H,16-17H2,1-4H3/t24-,29?/m1/s1.
What are the key properties of 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole?
3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole has a molecular weight of 473.57 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-3-methyl-2H-1,2,4-oxadiazole is sourced from PubChem (CID 142879553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).