6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine

C19H13F6N5O2 — CID 59214236

IUPAC6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
SMILESCC(Oc1ccc(-c2nc(-c3ccc4nc(N)[nH]c4c3)no2)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H13F6N5O2/c1-8(18(20,21)22)31-14-5-3-10(6-11(14)19(23,24)25)16-29-15(30-32-16)9-2-4-12-13(7-9)28-17(26)27-12/h2-8H,1H3,(H3,26,27,28)
InChIKeyLQHGYYGJWNEGAI-UHFFFAOYSA-N
MW457.33 g/mol
LogP5.21
Rot. Bonds4

About 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine

6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine (PubChem CID 59214236) has the molecular formula C19H13F6N5O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
PubChem CID59214236
Molecular FormulaC19H13F6N5O2
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
SMILESCC(Oc1ccc(-c2nc(-c3ccc4nc(N)[nH]c4c3)no2)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H13F6N5O2/c1-8(18(20,21)22)31-14-5-3-10(6-11(14)19(23,24)25)16-29-15(30-32-16)9-2-4-12-13(7-9)28-17(26)27-12/h2-8H,1H3,(H3,26,27,28)
InChIKeyLQHGYYGJWNEGAI-UHFFFAOYSA-N
XLogP5.21
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359
2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 143554751
5-chloro-3-[5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11178521
3-(3-methylimidazo[1,2-a]pyridin-7-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214353
3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 162330110
3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11485347
3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
CID 162079065
3-(3H-benzimidazol-5-yl)-5-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59214344
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162340598
4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446970
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
CID 58404416
1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 151221212

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine (CID 59214236) is 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine is CC(Oc1ccc(-c2nc(-c3ccc4nc(N)[nH]c4c3)no2)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine?
The InChIKey is LQHGYYGJWNEGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O2/c1-8(18(20,21)22)31-14-5-3-10(6-11(14)19(23,24)25)16-29-15(30-32-16)9-2-4-12-13(7-9)28-17(26)27-12/h2-8H,1H3,(H3,26,27,28).
What are the key properties of 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine?
6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine has a molecular weight of 457.33 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 59214236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).