N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C17H16F6N4O4 — CID 175884951

IUPACN-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cccc(C(F)(F)F)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F3N4O2.C2HF3O2/c1-8-5-11(7-19-8)20-12(23)14-22-21-13(24-14)9-3-2-4-10(6-9)15(16,17)18;3-2(4,5)1(6)7/h2-4,6,8,11,19H,5,7H2,1H3,(H,20,23);(H,6,7)/t8-,11-;/m1./s1
InChIKeyDXHNILOBTVMLSG-JHQAJZDGSA-N
MW454.33 g/mol
LogP2.87
Rot. Bonds3

About N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175884951) has the molecular formula C17H16F6N4O4 and a molecular weight of 454.33 g/mol. Its IUPAC name is N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175884951
Molecular FormulaC17H16F6N4O4
Molecular Weight454.33 g/mol
Exact Mass454.11
IUPAC NameN-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cccc(C(F)(F)F)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F3N4O2.C2HF3O2/c1-8-5-11(7-19-8)20-12(23)14-22-21-13(24-14)9-3-2-4-10(6-9)15(16,17)18;3-2(4,5)1(6)7/h2-4,6,8,11,19H,5,7H2,1H3,(H,20,23);(H,6,7)/t8-,11-;/m1./s1
InChIKeyDXHNILOBTVMLSG-JHQAJZDGSA-N
XLogP2.87
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175706626
N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175884943
N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363667
N-cyclopropyl-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 22431746
5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175908991
5-(3-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 110391456
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363607
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 106995588
N-cyclopentyl-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 22431706
N-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 170341324
N-cyclohexyl-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 22431707
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175884951) is N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cccc(C(F)(F)F)c3)o2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DXHNILOBTVMLSG-JHQAJZDGSA-N. The full InChI is InChI=1S/C15H15F3N4O2.C2HF3O2/c1-8-5-11(7-19-8)20-12(23)14-22-21-13(24-14)9-3-2-4-10(6-9)15(16,17)18;3-2(4,5)1(6)7/h2-4,6,8,11,19H,5,7H2,1H3,(H,20,23);(H,6,7)/t8-,11-;/m1./s1.
What are the key properties of N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175884951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).