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

C18H15F3N8O3 — CID 168909044

IUPACN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C18H15F3N8O3/c19-18(20,21)32-14-3-1-2-11(6-14)16-25-26-17(31-16)15(30)24-12-7-13(28(8-12)10-22)9-29-5-4-23-27-29/h1-6,12-13H,7-9H2,(H,24,30)/t12-,13+/m1/s1
InChIKeyVHPHWANIFODREP-OLZOCXBDSA-N
MW448.37 g/mol
LogP1.58
Rot. Bonds6

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

N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909044) has the molecular formula C18H15F3N8O3 and a molecular weight of 448.37 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909044
Molecular FormulaC18H15F3N8O3
Molecular Weight448.37 g/mol
Exact Mass448.12
IUPAC NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C18H15F3N8O3/c19-18(20,21)32-14-3-1-2-11(6-14)16-25-26-17(31-16)15(30)24-12-7-13(28(8-12)10-22)9-29-5-4-23-27-29/h1-6,12-13H,7-9H2,(H,24,30)/t12-,13+/m1/s1
InChIKeyVHPHWANIFODREP-OLZOCXBDSA-N
XLogP1.58
TPSA134.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 168909044) is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is N#CN1C[C@H](NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C[C@H]1Cn1ccnn1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is VHPHWANIFODREP-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H15F3N8O3/c19-18(20,21)32-14-3-1-2-11(6-14)16-25-26-17(31-16)15(30)24-12-7-13(28(8-12)10-22)9-29-5-4-23-27-29/h1-6,12-13H,7-9H2,(H,24,30)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 448.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).