5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C18H21F3N4O2 — CID 166745475

IUPAC5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Nc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F)C1[C@@H]2CC[C@H]1CNC2
InChIInChI=1S/C18H21F3N4O2/c1-9(15-11-2-3-12(15)8-22-7-11)23-14-6-10(16-24-25-17(26)27-16)4-5-13(14)18(19,20)21/h4-6,9,11-12,15,22-23H,2-3,7-8H2,1H3,(H,25,26)/t9-,11-,12+,15?/m0/s1
InChIKeyVYTLQUISCYELSQ-KSAAVIKPSA-N
MW382.39 g/mol
LogP3.09
Rot. Bonds4

About 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166745475) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID166745475
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Nc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F)C1[C@@H]2CC[C@H]1CNC2
InChIInChI=1S/C18H21F3N4O2/c1-9(15-11-2-3-12(15)8-22-7-11)23-14-6-10(16-24-25-17(26)27-16)4-5-13(14)18(19,20)21/h4-6,9,11-12,15,22-23H,2-3,7-8H2,1H3,(H,25,26)/t9-,11-,12+,15?/m0/s1
InChIKeyVYTLQUISCYELSQ-KSAAVIKPSA-N
XLogP3.09
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 166745475) is 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is C[C@H](Nc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F)C1[C@@H]2CC[C@H]1CNC2.
What is the InChIKey of 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is VYTLQUISCYELSQ-KSAAVIKPSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-9(15-11-2-3-12(15)8-22-7-11)23-14-6-10(16-24-25-17(26)27-16)4-5-13(14)18(19,20)21/h4-6,9,11-12,15,22-23H,2-3,7-8H2,1H3,(H,25,26)/t9-,11-,12+,15?/m0/s1.
What are the key properties of 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 382.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166745475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).