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

C33H33F4N3O2 — CID 155060531

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cccc(C(F)(F)F)c2)c1)C12CC(F)(C1)C2
InChIInChI=1S/C33H33F4N3O2/c34-32-17-31(18-32,19-32)28(41)40(25-6-2-4-23(16-25)22-3-1-5-24(15-22)33(35,36)37)20-29-9-12-30(13-10-29,14-11-29)27-38-26(39-42-27)21-7-8-21/h1-6,15-16,21H,7-14,17-20H2
InChIKeyRMRQFFUWCGIARB-UHFFFAOYSA-N
MW579.64 g/mol
LogP8.15
Rot. Bonds7

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155060531) has the molecular formula C33H33F4N3O2 and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID155060531
Molecular FormulaC33H33F4N3O2
Molecular Weight579.64 g/mol
Exact Mass579.25
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cccc(C(F)(F)F)c2)c1)C12CC(F)(C1)C2
InChIInChI=1S/C33H33F4N3O2/c34-32-17-31(18-32,19-32)28(41)40(25-6-2-4-23(16-25)22-3-1-5-24(15-22)33(35,36)37)20-29-9-12-30(13-10-29,14-11-29)27-38-26(39-42-27)21-7-8-21/h1-6,15-16,21H,7-14,17-20H2
InChIKeyRMRQFFUWCGIARB-UHFFFAOYSA-N
XLogP8.15
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(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-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155060531) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cccc(C(F)(F)F)c2)c1)C12CC(F)(C1)C2.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is RMRQFFUWCGIARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N3O2/c34-32-17-31(18-32,19-32)28(41)40(25-6-2-4-23(16-25)22-3-1-5-24(15-22)33(35,36)37)20-29-9-12-30(13-10-29,14-11-29)27-38-26(39-42-27)21-7-8-21/h1-6,15-16,21H,7-14,17-20H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155060531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).