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

C21H19F3N8O3 — CID 168909282

IUPACN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C21H19F3N8O3/c22-21(23,24)35-15-3-4-16(12-1-2-12)17(8-15)19-28-29-20(34-19)18(33)27-13-7-14(31(9-13)11-25)10-32-6-5-26-30-32/h3-6,8,12-14H,1-2,7,9-10H2,(H,27,33)/t13-,14+/m1/s1
InChIKeyQMSUACACKXHCQB-KGLIPLIRSA-N
MW488.43 g/mol
LogP2.46
Rot. Bonds7

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

N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909282) has the molecular formula C21H19F3N8O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-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-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909282
Molecular FormulaC21H19F3N8O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC NameN-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1ccnn1
InChIInChI=1S/C21H19F3N8O3/c22-21(23,24)35-15-3-4-16(12-1-2-12)17(8-15)19-28-29-20(34-19)18(33)27-13-7-14(31(9-13)11-25)10-32-6-5-26-30-32/h3-6,8,12-14H,1-2,7,9-10H2,(H,27,33)/t13-,14+/m1/s1
InChIKeyQMSUACACKXHCQB-KGLIPLIRSA-N
XLogP2.46
TPSA134.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.46
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-cyclopropyl-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-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 168909282) is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is N#CN1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1ccnn1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is QMSUACACKXHCQB-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H19F3N8O3/c22-21(23,24)35-15-3-4-16(12-1-2-12)17(8-15)19-28-29-20(34-19)18(33)27-13-7-14(31(9-13)11-25)10-32-6-5-26-30-32/h3-6,8,12-14H,1-2,7,9-10H2,(H,27,33)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 2.46, 7 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-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).