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

C31H35FN4O4 — CID 155063996

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOCc1coc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)n1
InChIInChI=1S/C31H35FN4O4/c1-38-14-22-15-39-25(33-22)21-3-2-4-23(13-21)36(27(37)30-16-31(32,17-30)18-30)19-28-7-10-29(11-8-28,12-9-28)26-34-24(35-40-26)20-5-6-20/h2-4,13,15,20H,5-12,14,16-19H2,1H3
InChIKeyIAEZXWOMBRJVOV-UHFFFAOYSA-N
MW546.64 g/mol
LogP6.27
Rot. Bonds9

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(methoxymethyl)-1,3-oxazol-2-yl]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-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155063996) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 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-[4-(methoxymethyl)-1,3-oxazol-2-yl]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-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID155063996
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCOCc1coc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)n1
InChIInChI=1S/C31H35FN4O4/c1-38-14-22-15-39-25(33-22)21-3-2-4-23(13-21)36(27(37)30-16-31(32,17-30)18-30)19-28-7-10-29(11-8-28,12-9-28)26-34-24(35-40-26)20-5-6-20/h2-4,13,15,20H,5-12,14,16-19H2,1H3
InChIKeyIAEZXWOMBRJVOV-UHFFFAOYSA-N
XLogP6.27
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(methoxymethyl)-1,3-oxazol-2-yl]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-[4-(methoxymethyl)-1,3-oxazol-2-yl]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-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155063996) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(methoxymethyl)-1,3-oxazol-2-yl]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-[4-(methoxymethyl)-1,3-oxazol-2-yl]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-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is COCc1coc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)n1.
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-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is IAEZXWOMBRJVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-38-14-22-15-39-25(33-22)21-3-2-4-23(13-21)36(27(37)30-16-31(32,17-30)18-30)19-28-7-10-29(11-8-28,12-9-28)26-34-24(35-40-26)20-5-6-20/h2-4,13,15,20H,5-12,14,16-19H2,1H3.
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-[4-(methoxymethyl)-1,3-oxazol-2-yl]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-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).