5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C22H21F6N7O5 — CID 175910372

IUPAC5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F3N7O3.C2HF3O2/c21-20(22,23)33-14-3-4-15(11-1-2-11)16(8-14)18-27-28-19(32-18)17(31)26-12-7-13(24-9-12)10-30-6-5-25-29-30;3-2(4,5)1(6)7/h3-6,8,11-13,24H,1-2,7,9-10H2,(H,26,31);(H,6,7)/t12-,13+;/m1./s1
InChIKeyCGHOCVAEVOUFRG-KZCZEQIWSA-N
MW577.44 g/mol
LogP2.90
Rot. Bonds7

About 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175910372) has the molecular formula C22H21F6N7O5 and a molecular weight of 577.44 g/mol. Its IUPAC name is 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175910372
Molecular FormulaC22H21F6N7O5
Molecular Weight577.44 g/mol
Exact Mass577.15
IUPAC Name5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F3N7O3.C2HF3O2/c21-20(22,23)33-14-3-4-15(11-1-2-11)16(8-14)18-27-28-19(32-18)17(31)26-12-7-13(24-9-12)10-30-6-5-25-29-30;3-2(4,5)1(6)7/h3-6,8,11-13,24H,1-2,7,9-10H2,(H,26,31);(H,6,7)/t12-,13+;/m1./s1
InChIKeyCGHOCVAEVOUFRG-KZCZEQIWSA-N
XLogP2.90
TPSA157.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175910372) is 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CGHOCVAEVOUFRG-KZCZEQIWSA-N. The full InChI is InChI=1S/C20H20F3N7O3.C2HF3O2/c21-20(22,23)33-14-3-4-15(11-1-2-11)16(8-14)18-27-28-19(32-18)17(31)26-12-7-13(24-9-12)10-30-6-5-25-29-30;3-2(4,5)1(6)7/h3-6,8,11-13,24H,1-2,7,9-10H2,(H,26,31);(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175910372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).