(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C22H22F3N5O2 — CID 171337161

IUPAC(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1ccnc1CNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H22F3N5O2/c1-30-9-8-26-16(30)11-27-20(31)17-13-2-3-14(10-13)18(17)21-28-19(29-32-21)12-4-6-15(7-5-12)22(23,24)25/h4-9,13-14,17-18H,2-3,10-11H2,1H3,(H,27,31)/t13-,14+,17-,18-/m0/s1
InChIKeyXGZKYYUWBKHIDQ-DACLVMHWSA-N
MW445.45 g/mol
LogP3.93
Rot. Bonds5

About (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171337161) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171337161
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1ccnc1CNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H22F3N5O2/c1-30-9-8-26-16(30)11-27-20(31)17-13-2-3-14(10-13)18(17)21-28-19(29-32-21)12-4-6-15(7-5-12)22(23,24)25/h4-9,13-14,17-18H,2-3,10-11H2,1H3,(H,27,31)/t13-,14+,17-,18-/m0/s1
InChIKeyXGZKYYUWBKHIDQ-DACLVMHWSA-N
XLogP3.93
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 171336878
(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337159
(1S,2S,3S,4R)-N-cyclopropyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337163
(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171337155
(1S,2S,3S,4R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 171336884
(1S,2S,3S,4R)-N-[(4-chlorophenyl)methyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337048
(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 171337173
trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96515120
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337007
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171337170
(1S,2S,3S,4R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171336960

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 171337161) is (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is Cn1ccnc1CNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XGZKYYUWBKHIDQ-DACLVMHWSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-30-9-8-26-16(30)11-27-20(31)17-13-2-3-14(10-13)18(17)21-28-19(29-32-21)12-4-6-15(7-5-12)22(23,24)25/h4-9,13-14,17-18H,2-3,10-11H2,1H3,(H,27,31)/t13-,14+,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171337161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).