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

C17H16F3N7O3 — CID 168909173

IUPACN-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C17H16F3N7O3/c18-17(19,20)30-13-3-1-2-10(6-13)15-24-25-16(29-15)14(28)23-11-7-12(21-8-11)9-27-5-4-22-26-27/h1-6,11-12,21H,7-9H2,(H,23,28)/t11-,12+/m1/s1
InChIKeyPIGNDDISSVIAAQ-NEPJUHHUSA-N
MW423.36 g/mol
LogP1.39
Rot. Bonds6

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

N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909173) has the molecular formula C17H16F3N7O3 and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909173
Molecular FormulaC17H16F3N7O3
Molecular Weight423.36 g/mol
Exact Mass423.13
IUPAC NameN-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C17H16F3N7O3/c18-17(19,20)30-13-3-1-2-10(6-13)15-24-25-16(29-15)14(28)23-11-7-12(21-8-11)9-27-5-4-22-26-27/h1-6,11-12,21H,7-9H2,(H,23,28)/t11-,12+/m1/s1
InChIKeyPIGNDDISSVIAAQ-NEPJUHHUSA-N
XLogP1.39
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 168909173) is N-[(3R,5S)-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)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is O=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1.
What is the InChIKey of N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PIGNDDISSVIAAQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H16F3N7O3/c18-17(19,20)30-13-3-1-2-10(6-13)15-24-25-16(29-15)14(28)23-11-7-12(21-8-11)9-27-5-4-22-26-27/h1-6,11-12,21H,7-9H2,(H,23,28)/t11-,12+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 423.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).