N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide

C32H31F5N4O2 — CID 154683167

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C(F)(F)F)ccc2F)c1)C12CC(F)(C1)C2
InChIInChI=1S/C32H31F5N4O2/c33-22-6-7-23(32(35,36)37)38-24(22)20-2-1-3-21(14-20)41(27(42)30-15-31(34,16-30)17-30)18-28-8-11-29(12-9-28,13-10-28)26-39-25(40-43-26)19-4-5-19/h1-3,6-7,14,19H,4-5,8-13,15-18H2
InChIKeyBDSLEILNZQDEMP-UHFFFAOYSA-N
MW598.62 g/mol
LogP7.68
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-fluoro-6-(trifluoromethyl)-2-pyridinyl]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-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154683167) has the molecular formula C32H31F5N4O2 and a molecular weight of 598.62 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-fluoro-6-(trifluoromethyl)-2-pyridinyl]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-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID154683167
Molecular FormulaC32H31F5N4O2
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C(F)(F)F)ccc2F)c1)C12CC(F)(C1)C2
InChIInChI=1S/C32H31F5N4O2/c33-22-6-7-23(32(35,36)37)38-24(22)20-2-1-3-21(14-20)41(27(42)30-15-31(34,16-30)17-30)18-28-8-11-29(12-9-28,13-10-28)26-39-25(40-43-26)19-4-5-19/h1-3,6-7,14,19H,4-5,8-13,15-18H2
InChIKeyBDSLEILNZQDEMP-UHFFFAOYSA-N
XLogP7.68
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]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-fluoro-6-(trifluoromethyl)-2-pyridinyl]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-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 154683167) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]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-fluoro-6-(trifluoromethyl)-2-pyridinyl]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-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C(F)(F)F)ccc2F)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-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is BDSLEILNZQDEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N4O2/c33-22-6-7-23(32(35,36)37)38-24(22)20-2-1-3-21(14-20)41(27(42)30-15-31(34,16-30)17-30)18-28-8-11-29(12-9-28,13-10-28)26-39-25(40-43-26)19-4-5-19/h1-3,6-7,14,19H,4-5,8-13,15-18H2.
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-fluoro-6-(trifluoromethyl)-2-pyridinyl]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-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 598.62 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-fluoro-6-(trifluoromethyl)-2-pyridinyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154683167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).