1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile

C22H13F9N4O — CID 87386905

IUPAC1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
SMILESCC1Cc2c(ccc(C#N)c2C(F)(F)F)N1Cc1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H13F9N4O/c1-10-4-15-16(3-2-11(8-32)18(15)22(29,30)31)35(10)9-17-33-19(36-34-17)12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h2-3,5-7,10H,4,9H2,1H3
InChIKeyHCSIFMGJKNXKTI-UHFFFAOYSA-N
MW520.36 g/mol
LogP6.62
Rot. Bonds3

About 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile

1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile (PubChem CID 87386905) has the molecular formula C22H13F9N4O and a molecular weight of 520.36 g/mol. Its IUPAC name is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
PubChem CID87386905
Molecular FormulaC22H13F9N4O
Molecular Weight520.36 g/mol
Exact Mass520.09
IUPAC Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
SMILESCC1Cc2c(ccc(C#N)c2C(F)(F)F)N1Cc1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H13F9N4O/c1-10-4-15-16(3-2-11(8-32)18(15)22(29,30)31)35(10)9-17-33-19(36-34-17)12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h2-3,5-7,10H,4,9H2,1H3
InChIKeyHCSIFMGJKNXKTI-UHFFFAOYSA-N
XLogP6.62
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.36
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
CID 70985506
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-cyclopropyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620675
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile
CID 24985968
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404521
1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984303
1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984146
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984142
1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
CID 89160020
2-cyclopropyl-1-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620722

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
The IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile (CID 87386905) is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile is CC1Cc2c(ccc(C#N)c2C(F)(F)F)N1Cc1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
The InChIKey is HCSIFMGJKNXKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F9N4O/c1-10-4-15-16(3-2-11(8-32)18(15)22(29,30)31)35(10)9-17-33-19(36-34-17)12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h2-3,5-7,10H,4,9H2,1H3.
What are the key properties of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile has a molecular weight of 520.36 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 87386905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).