3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one

C17H13F3N4O2 — CID 155593997

IUPAC3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2c(Nc3ccc(C(F)(F)F)cc3)ncc3c2CCC3)no1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)10-4-6-11(7-5-10)22-14-13(15-23-16(25)26-24-15)12-3-1-2-9(12)8-21-14/h4-8H,1-3H2,(H,21,22)(H,23,24,25)
InChIKeyQUZGVZXSCWALBM-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.68
Rot. Bonds3

About 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one

3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 155593997) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID155593997
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2c(Nc3ccc(C(F)(F)F)cc3)ncc3c2CCC3)no1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)10-4-6-11(7-5-10)22-14-13(15-23-16(25)26-24-15)12-3-1-2-9(12)8-21-14/h4-8H,1-3H2,(H,21,22)(H,23,24,25)
InChIKeyQUZGVZXSCWALBM-UHFFFAOYSA-N
XLogP3.68
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one (CID 155593997) is 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2c(Nc3ccc(C(F)(F)F)cc3)ncc3c2CCC3)no1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QUZGVZXSCWALBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)10-4-6-11(7-5-10)22-14-13(15-23-16(25)26-24-15)12-3-1-2-9(12)8-21-14/h4-8H,1-3H2,(H,21,22)(H,23,24,25).
What are the key properties of 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one?
3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 362.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155593997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).