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

C29H30F3N5O2 — CID 158534126

IUPACN-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCc1ncc(-c2cccc(N(CC34CCC(c5nc(C(F)F)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIInChI=1S/C29H30F3N5O2/c1-18-33-12-20(13-34-18)19-3-2-4-21(11-19)37(25(38)28-14-29(32,15-28)16-28)17-26-5-8-27(9-6-26,10-7-26)24-35-23(22(30)31)36-39-24/h2-4,11-13,22H,5-10,14-17H2,1H3
InChIKeyHNSSGWIAXSKXMN-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.29
Rot. Bonds7

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

N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 158534126) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID158534126
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC NameN-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCc1ncc(-c2cccc(N(CC34CCC(c5nc(C(F)F)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIInChI=1S/C29H30F3N5O2/c1-18-33-12-20(13-34-18)19-3-2-4-21(11-19)37(25(38)28-14-29(32,15-28)16-28)17-26-5-8-27(9-6-26,10-7-26)24-35-23(22(30)31)36-39-24/h2-4,11-13,22H,5-10,14-17H2,1H3
InChIKeyHNSSGWIAXSKXMN-UHFFFAOYSA-N
XLogP6.29
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-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-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 158534126) is N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is Cc1ncc(-c2cccc(N(CC34CCC(c5nc(C(F)F)no5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1.
What is the InChIKey of N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is HNSSGWIAXSKXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-18-33-12-20(13-34-18)19-3-2-4-21(11-19)37(25(38)28-14-29(32,15-28)16-28)17-26-5-8-27(9-6-26,10-7-26)24-35-23(22(30)31)36-39-24/h2-4,11-13,22H,5-10,14-17H2,1H3.
What are the key properties of N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 158534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).