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

C21H21F3N8O3 — CID 168909260

IUPACN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C#N)C2)o1
InChIInChI=1S/C21H21F3N8O3/c1-2-3-13-4-5-16(35-21(22,23)24)9-17(13)19-28-29-20(34-19)18(33)27-14-8-15(31(10-14)12-25)11-32-7-6-26-30-32/h4-7,9,14-15H,2-3,8,10-11H2,1H3,(H,27,33)/t14-,15+/m1/s1
InChIKeyQUIKVYFJCANLMG-CABCVRRESA-N
MW490.45 g/mol
LogP2.53
Rot. Bonds8

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

N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909260) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909260
Molecular FormulaC21H21F3N8O3
Molecular Weight490.45 g/mol
Exact Mass490.17
IUPAC NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C#N)C2)o1
InChIInChI=1S/C21H21F3N8O3/c1-2-3-13-4-5-16(35-21(22,23)24)9-17(13)19-28-29-20(34-19)18(33)27-14-8-15(31(10-14)12-25)11-32-7-6-26-30-32/h4-7,9,14-15H,2-3,8,10-11H2,1H3,(H,27,33)/t14-,15+/m1/s1
InChIKeyQUIKVYFJCANLMG-CABCVRRESA-N
XLogP2.53
TPSA134.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.53
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-[2-propyl-5-(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-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 168909260) is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(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-[2-propyl-5-(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-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is CCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C#N)C2)o1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is QUIKVYFJCANLMG-CABCVRRESA-N. The full InChI is InChI=1S/C21H21F3N8O3/c1-2-3-13-4-5-16(35-21(22,23)24)9-17(13)19-28-29-20(34-19)18(33)27-14-8-15(31(10-14)12-25)11-32-7-6-26-30-32/h4-7,9,14-15H,2-3,8,10-11H2,1H3,(H,27,33)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 490.45 g/mol, XLogP of 2.53, 8 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-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).