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

C31H31F4N5O2 — CID 154682927

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nccc(C(F)(F)F)n2)c1)C12CC(F)(C1)C2
InChIInChI=1S/C31H31F4N5O2/c32-30-15-29(16-30,17-30)26(41)40(21-3-1-2-20(14-21)23-36-13-6-22(37-23)31(33,34)35)18-27-7-10-28(11-8-27,12-9-27)25-38-24(39-42-25)19-4-5-19/h1-3,6,13-14,19H,4-5,7-12,15-18H2
InChIKeyASAFELLWUVGDMC-UHFFFAOYSA-N
MW581.61 g/mol
LogP6.94
Rot. Bonds7

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154682927) has the molecular formula C31H31F4N5O2 and a molecular weight of 581.61 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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID154682927
Molecular FormulaC31H31F4N5O2
Molecular Weight581.61 g/mol
Exact Mass581.24
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nccc(C(F)(F)F)n2)c1)C12CC(F)(C1)C2
InChIInChI=1S/C31H31F4N5O2/c32-30-15-29(16-30,17-30)26(41)40(21-3-1-2-20(14-21)23-36-13-6-22(37-23)31(33,34)35)18-27-7-10-28(11-8-27,12-9-27)25-38-24(39-42-25)19-4-5-19/h1-3,6,13-14,19H,4-5,7-12,15-18H2
InChIKeyASAFELLWUVGDMC-UHFFFAOYSA-N
XLogP6.94
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 154682927) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nccc(C(F)(F)F)n2)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-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is ASAFELLWUVGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N5O2/c32-30-15-29(16-30,17-30)26(41)40(21-3-1-2-20(14-21)23-36-13-6-22(37-23)31(33,34)35)18-27-7-10-28(11-8-27,12-9-27)25-38-24(39-42-25)19-4-5-19/h1-3,6,13-14,19H,4-5,7-12,15-18H2.
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-[4-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 581.61 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(trifluoromethyl)pyrimidin-2-yl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154682927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).