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

C20H22F3N7O3 — CID 168909114

IUPAC5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@H]2CN[C@H](Cn3ccnn3)C2)o1
InChIInChI=1S/C20H22F3N7O3/c1-2-3-12-4-5-15(33-20(21,22)23)9-16(12)18-27-28-19(32-18)17(31)26-13-8-14(24-10-13)11-30-7-6-25-29-30/h4-7,9,13-14,24H,2-3,8,10-11H2,1H3,(H,26,31)/t13-,14+/m1/s1
InChIKeyQBSXBMFVCMAMHX-KGLIPLIRSA-N
MW465.44 g/mol
LogP2.34
Rot. Bonds8

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

5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909114) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is 5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909114
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@H]2CN[C@H](Cn3ccnn3)C2)o1
InChIInChI=1S/C20H22F3N7O3/c1-2-3-12-4-5-15(33-20(21,22)23)9-16(12)18-27-28-19(32-18)17(31)26-13-8-14(24-10-13)11-30-7-6-25-29-30/h4-7,9,13-14,24H,2-3,8,10-11H2,1H3,(H,26,31)/t13-,14+/m1/s1
InChIKeyQBSXBMFVCMAMHX-KGLIPLIRSA-N
XLogP2.34
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-propyl-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-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 168909114) is 5-[2-propyl-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-propyl-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-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is CCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)N[C@H]2CN[C@H](Cn3ccnn3)C2)o1.
What is the InChIKey of 5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is QBSXBMFVCMAMHX-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22F3N7O3/c1-2-3-12-4-5-15(33-20(21,22)23)9-16(12)18-27-28-19(32-18)17(31)26-13-8-14(24-10-13)11-30-7-6-25-29-30/h4-7,9,13-14,24H,2-3,8,10-11H2,1H3,(H,26,31)/t13-,14+/m1/s1.
What are the key properties of 5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 465.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).