N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid

C21H12ClF6N5O4 — CID 86604288

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cc(Nc2nnc(-c3ccc(Oc4cncnc4)cc3)o2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H11ClF3N5O2.C2HF3O2/c20-16-6-3-12(7-15(16)19(21,22)23)26-18-28-27-17(30-18)11-1-4-13(5-2-11)29-14-8-24-10-25-9-14;3-2(4,5)1(6)7/h1-10H,(H,26,28);(H,6,7)
InChIKeyZJAXJKDTEXPZNB-UHFFFAOYSA-N
MW547.80 g/mol
LogP6.37
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 86604288) has the molecular formula C21H12ClF6N5O4 and a molecular weight of 547.80 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID86604288
Molecular FormulaC21H12ClF6N5O4
Molecular Weight547.80 g/mol
Exact Mass547.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cc(Nc2nnc(-c3ccc(Oc4cncnc4)cc3)o2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H11ClF3N5O2.C2HF3O2/c20-16-6-3-12(7-15(16)19(21,22)23)26-18-28-27-17(30-18)11-1-4-13(5-2-11)29-14-8-24-10-25-9-14;3-2(4,5)1(6)7/h1-10H,(H,26,28);(H,6,7)
InChIKeyZJAXJKDTEXPZNB-UHFFFAOYSA-N
XLogP6.37
TPSA123.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.80
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[5-[4-chloro-3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-methylpyridine-2-carboxamide;5-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;5-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyrimidin-5-yloxyphenyl)-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine;6-[4-[5-[3-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]phenoxy]pyrimidine-2,4-diamine
CID 158051645
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5171023
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-phenoxyquinolin-2-amine
CID 154963371
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-phenoxypyridine-2-carboxamide
CID 155302362
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 59802438
5-(4-fluorophenyl)-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 155807608
5-[[5-[3-methyl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile
CID 167576295
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
2-(4-chlorophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 68718408

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid (CID 86604288) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid is FC(F)(F)c1cc(Nc2nnc(-c3ccc(Oc4cncnc4)cc3)o2)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZJAXJKDTEXPZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O2.C2HF3O2/c20-16-6-3-12(7-15(16)19(21,22)23)26-18-28-27-17(30-18)11-1-4-13(5-2-11)29-14-8-24-10-25-9-14;3-2(4,5)1(6)7/h1-10H,(H,26,28);(H,6,7).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 547.80 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyrimidin-5-yloxyphenyl)-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86604288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).