N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide

C19H21F3N4O2 — CID 166519160

IUPACN-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESC[C@H](NC(=O)C12CCC(CC1)CC2)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H21F3N4O2/c1-11(24-17(27)18-6-2-12(3-7-18)4-8-18)16-25-15(26-28-16)13-5-9-23-14(10-13)19(20,21)22/h5,9-12H,2-4,6-8H2,1H3,(H,24,27)/t11-,12?,18?/m0/s1
InChIKeyXNNXZARSEJFSII-OMTHAAKESA-N
MW394.40 g/mol
LogP4.30
Rot. Bonds4

About N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide

N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 166519160) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID166519160
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESC[C@H](NC(=O)C12CCC(CC1)CC2)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H21F3N4O2/c1-11(24-17(27)18-6-2-12(3-7-18)4-8-18)16-25-15(26-28-16)13-5-9-23-14(10-13)19(20,21)22/h5,9-12H,2-4,6-8H2,1H3,(H,24,27)/t11-,12?,18?/m0/s1
InChIKeyXNNXZARSEJFSII-OMTHAAKESA-N
XLogP4.30
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide (CID 166519160) is N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide is C[C@H](NC(=O)C12CCC(CC1)CC2)c1nc(-c2ccnc(C(F)(F)F)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is XNNXZARSEJFSII-OMTHAAKESA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-11(24-17(27)18-6-2-12(3-7-18)4-8-18)16-25-15(26-28-16)13-5-9-23-14(10-13)19(20,21)22/h5,9-12H,2-4,6-8H2,1H3,(H,24,27)/t11-,12?,18?/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 166519160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).