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

C20H20F3N7O3 — CID 168909224

IUPAC5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1
InChIInChI=1S/C20H20F3N7O3/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/h3-6,8,11-13,24H,1-2,7,9-10H2,(H,26,31)/t12-,13+/m1/s1
InChIKeyBUSLOBJCJJAKTO-OLZOCXBDSA-N
MW463.42 g/mol
LogP2.26
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

5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909224) has the molecular formula C20H20F3N7O3 and a molecular weight of 463.42 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.

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
PubChem CID168909224
Molecular FormulaC20H20F3N7O3
Molecular Weight463.42 g/mol
Exact Mass463.16
IUPAC Name5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1
InChIInChI=1S/C20H20F3N7O3/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/h3-6,8,11-13,24H,1-2,7,9-10H2,(H,26,31)/t12-,13+/m1/s1
InChIKeyBUSLOBJCJJAKTO-OLZOCXBDSA-N
XLogP2.26
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
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 (CID 168909224) is 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
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?
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 is O=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1.
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?
The InChIKey is BUSLOBJCJJAKTO-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H20F3N7O3/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/h3-6,8,11-13,24H,1-2,7,9-10H2,(H,26,31)/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?
5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 168909224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).