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

C19H21F3N4O2 — CID 168766525

IUPAC1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
SMILESC[C@H](c1nc(-c2ccnc(C(F)(F)F)c2)no1)C12CCC(CC1)CC2C(N)=O
InChIInChI=1S/C19H21F3N4O2/c1-10(18-5-2-11(3-6-18)8-13(18)15(23)27)17-25-16(26-28-17)12-4-7-24-14(9-12)19(20,21)22/h4,7,9-11,13H,2-3,5-6,8H2,1H3,(H2,23,27)/t10-,11?,13?,18?/m1/s1
InChIKeyWEHORHPVIPUNDA-VPJNSKJASA-N
MW394.40 g/mol
LogP3.94
Rot. Bonds4

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

1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 168766525) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
PubChem CID168766525
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
SMILESC[C@H](c1nc(-c2ccnc(C(F)(F)F)c2)no1)C12CCC(CC1)CC2C(N)=O
InChIInChI=1S/C19H21F3N4O2/c1-10(18-5-2-11(3-6-18)8-13(18)15(23)27)17-25-16(26-28-17)12-4-7-24-14(9-12)19(20,21)22/h4,7,9-11,13H,2-3,5-6,8H2,1H3,(H2,23,27)/t10-,11?,13?,18?/m1/s1
InChIKeyWEHORHPVIPUNDA-VPJNSKJASA-N
XLogP3.94
TPSA94.90 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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide (CID 168766525) is 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide is C[C@H](c1nc(-c2ccnc(C(F)(F)F)c2)no1)C12CCC(CC1)CC2C(N)=O.
What is the InChIKey of 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is WEHORHPVIPUNDA-VPJNSKJASA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-10(18-5-2-11(3-6-18)8-13(18)15(23)27)17-25-16(26-28-17)12-4-7-24-14(9-12)19(20,21)22/h4,7,9-11,13H,2-3,5-6,8H2,1H3,(H2,23,27)/t10-,11?,13?,18?/m1/s1.
What are the key properties of 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide?
1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 168766525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).