2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C17H20F3N5O2 — CID 126924834

IUPAC2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1Cc1nnc(C(F)(F)F)o1)CCCC2
InChIInChI=1S/C17H20F3N5O2/c18-17(19,20)16-22-21-14(27-16)10-24-7-3-5-12(24)9-25-15(26)8-11-4-1-2-6-13(11)23-25/h8,12H,1-7,9-10H2
InChIKeyYYUTXJDUHDYDSO-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.19
Rot. Bonds4

About 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126924834) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126924834
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1Cc1nnc(C(F)(F)F)o1)CCCC2
InChIInChI=1S/C17H20F3N5O2/c18-17(19,20)16-22-21-14(27-16)10-24-7-3-5-12(24)9-25-15(26)8-11-4-1-2-6-13(11)23-25/h8,12H,1-7,9-10H2
InChIKeyYYUTXJDUHDYDSO-UHFFFAOYSA-N
XLogP2.19
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126924834) is 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCCN1Cc1nnc(C(F)(F)F)o1)CCCC2.
What is the InChIKey of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is YYUTXJDUHDYDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c18-17(19,20)16-22-21-14(27-16)10-24-7-3-5-12(24)9-25-15(26)8-11-4-1-2-6-13(11)23-25/h8,12H,1-7,9-10H2.
What are the key properties of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 383.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126924834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).