N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide

C34H37F4N3O2 — CID 155060546

IUPACN-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(C(F)(F)F)cc5)c4)(CC2)CC3)no1
InChIInChI=1S/C34H37F4N3O2/c1-29(2,3)27-39-26(40-43-27)31-14-11-30(12-15-31,13-16-31)21-41(28(42)32-18-33(35,19-32)20-32)25-6-4-5-23(17-25)22-7-9-24(10-8-22)34(36,37)38/h4-10,17H,11-16,18-21H2,1-3H3
InChIKeyYGTFRZRHEUENGW-UHFFFAOYSA-N
MW595.68 g/mol
LogP8.57
Rot. Bonds6

About N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155060546) has the molecular formula C34H37F4N3O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID155060546
Molecular FormulaC34H37F4N3O2
Molecular Weight595.68 g/mol
Exact Mass595.28
IUPAC NameN-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(C(F)(F)F)cc5)c4)(CC2)CC3)no1
InChIInChI=1S/C34H37F4N3O2/c1-29(2,3)27-39-26(40-43-27)31-14-11-30(12-15-31,13-16-31)21-41(28(42)32-18-33(35,19-32)20-32)25-6-4-5-23(17-25)22-7-9-24(10-8-22)34(36,37)38/h4-10,17H,11-16,18-21H2,1-3H3
InChIKeyYGTFRZRHEUENGW-UHFFFAOYSA-N
XLogP8.57
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155060546) is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc(C(F)(F)F)cc5)c4)(CC2)CC3)no1.
What is the InChIKey of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is YGTFRZRHEUENGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N3O2/c1-29(2,3)27-39-26(40-43-27)31-14-11-30(12-15-31,13-16-31)21-41(28(42)32-18-33(35,19-32)20-32)25-6-4-5-23(17-25)22-7-9-24(10-8-22)34(36,37)38/h4-10,17H,11-16,18-21H2,1-3H3.
What are the key properties of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155060546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).