N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide

C21H19F3N4O2 — CID 95099783

IUPACN-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H](c1ccccc1)c1nnc(N2CCCC2)o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-10-8-15(9-11-16)18(29)25-17(14-6-2-1-3-7-14)19-26-27-20(30-19)28-12-4-5-13-28/h1-3,6-11,17H,4-5,12-13H2,(H,25,29)/t17-/m0/s1
InChIKeyILLHLDWPUJRCMF-KRWDZBQOSA-N
MW416.40 g/mol
LogP4.21
Rot. Bonds5

About N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide

N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 95099783) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide
PubChem CID95099783
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H](c1ccccc1)c1nnc(N2CCCC2)o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-10-8-15(9-11-16)18(29)25-17(14-6-2-1-3-7-14)19-26-27-20(30-19)28-12-4-5-13-28/h1-3,6-11,17H,4-5,12-13H2,(H,25,29)/t17-/m0/s1
InChIKeyILLHLDWPUJRCMF-KRWDZBQOSA-N
XLogP4.21
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099739
4-(dimethylamino)-N-[phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159586
3,4-difluoro-N-[phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159657
3,5-difluoro-N-[phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159662
3,5-dimethyl-N-[phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159600
N-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 92880072
2-bromo-N-[phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159583
2-methyl-N-[phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 53159686
2,5-difluoro-N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099799
2,4-dimethyl-N-[(S)-phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099897
2,5-difluoro-N-[(R)-phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 95099906
N-[(R)-phenyl-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]cyclobutanecarboxamide
CID 95099882

Frequently Asked Questions

What is the IUPAC name of N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide (CID 95099783) is N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide is O=C(N[C@@H](c1ccccc1)c1nnc(N2CCCC2)o1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ILLHLDWPUJRCMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)16-10-8-15(9-11-16)18(29)25-17(14-6-2-1-3-7-14)19-26-27-20(30-19)28-12-4-5-13-28/h1-3,6-11,17H,4-5,12-13H2,(H,25,29)/t17-/m0/s1.
What are the key properties of N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?
N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 416.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-phenyl-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 95099783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).