3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

C23H25F2N3O2 — CID 154683242

IUPAC3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCc1cnc(C23CCC(CNc4cccc(-c5nc(C(F)F)co5)c4)(CC2)CC3)o1
InChIInChI=1S/C23H25F2N3O2/c1-15-12-26-21(30-15)23-8-5-22(6-9-23,7-10-23)14-27-17-4-2-3-16(11-17)20-28-18(13-29-20)19(24)25/h2-4,11-13,19,27H,5-10,14H2,1H3
InChIKeyQKVDJXFRNQFMFE-UHFFFAOYSA-N
MW413.47 g/mol
LogP6.28
Rot. Bonds6

About 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 154683242) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID154683242
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCc1cnc(C23CCC(CNc4cccc(-c5nc(C(F)F)co5)c4)(CC2)CC3)o1
InChIInChI=1S/C23H25F2N3O2/c1-15-12-26-21(30-15)23-8-5-22(6-9-23,7-10-23)14-27-17-4-2-3-16(11-17)20-28-18(13-29-20)19(24)25/h2-4,11-13,19,27H,5-10,14H2,1H3
InChIKeyQKVDJXFRNQFMFE-UHFFFAOYSA-N
XLogP6.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 154683242) is 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is Cc1cnc(C23CCC(CNc4cccc(-c5nc(C(F)F)co5)c4)(CC2)CC3)o1.
What is the InChIKey of 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is QKVDJXFRNQFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-15-12-26-21(30-15)23-8-5-22(6-9-23,7-10-23)14-27-17-4-2-3-16(11-17)20-28-18(13-29-20)19(24)25/h2-4,11-13,19,27H,5-10,14H2,1H3.
What are the key properties of 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 413.47 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-1,3-oxazol-2-yl]-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 154683242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).