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

C21H19F3N4O2 — CID 138489710

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)20-26-18(27-30-20)15-6-8-16(9-7-15)19(29)25-17-10-11-28(13-17)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,29)/t17-/m0/s1
InChIKeyLGDCOYCPANTWSM-KRWDZBQOSA-N
MW416.40 g/mol
LogP3.76
Rot. Bonds5

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

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 138489710) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID138489710
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)20-26-18(27-30-20)15-6-8-16(9-7-15)19(29)25-17-10-11-28(13-17)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,29)/t17-/m0/s1
InChIKeyLGDCOYCPANTWSM-KRWDZBQOSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 138489710) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is LGDCOYCPANTWSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)20-26-18(27-30-20)15-6-8-16(9-7-15)19(29)25-17-10-11-28(13-17)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,29)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 416.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 138489710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).