1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

C13H17F3N4O2 — CID 167375271

IUPAC1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESC[C@H](c1nc(C(F)(F)F)no1)C12CCC(CC(C(N)=O)C1)N2
InChIInChI=1S/C13H17F3N4O2/c1-6(10-18-11(20-22-10)13(14,15)16)12-3-2-8(19-12)4-7(5-12)9(17)21/h6-8,19H,2-5H2,1H3,(H2,17,21)/t6-,7?,8?,12?/m1/s1
InChIKeyGNUKCQBLXJBPTP-QURHIXRTSA-N
MW318.30 g/mol
LogP1.58
Rot. Bonds3

About 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 167375271) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID167375271
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESC[C@H](c1nc(C(F)(F)F)no1)C12CCC(CC(C(N)=O)C1)N2
InChIInChI=1S/C13H17F3N4O2/c1-6(10-18-11(20-22-10)13(14,15)16)12-3-2-8(19-12)4-7(5-12)9(17)21/h6-8,19H,2-5H2,1H3,(H2,17,21)/t6-,7?,8?,12?/m1/s1
InChIKeyGNUKCQBLXJBPTP-QURHIXRTSA-N
XLogP1.58
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 167375271) is 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is C[C@H](c1nc(C(F)(F)F)no1)C12CCC(CC(C(N)=O)C1)N2.
What is the InChIKey of 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is GNUKCQBLXJBPTP-QURHIXRTSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-6(10-18-11(20-22-10)13(14,15)16)12-3-2-8(19-12)4-7(5-12)9(17)21/h6-8,19H,2-5H2,1H3,(H2,17,21)/t6-,7?,8?,12?/m1/s1.
What are the key properties of 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 318.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 167375271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).