N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide

C28H30F3N3O2 — CID 129105424

IUPACN-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCN(CCNC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H30F3N3O2/c1-33(25-15-17-34(20-25)19-21-5-3-2-4-6-21)18-16-32-27(35)24-9-7-22(8-10-24)23-11-13-26(14-12-23)36-28(29,30)31/h2-14,25H,15-20H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyMPVFYFDXTKCGJR-RUZDIDTESA-N
MW497.56 g/mol
LogP5.19
Rot. Bonds9

About N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide

N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 129105424) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID129105424
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC NameN-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCN(CCNC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H30F3N3O2/c1-33(25-15-17-34(20-25)19-21-5-3-2-4-6-21)18-16-32-27(35)24-9-7-22(8-10-24)23-11-13-26(14-12-23)36-28(29,30)31/h2-14,25H,15-20H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyMPVFYFDXTKCGJR-RUZDIDTESA-N
XLogP5.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide (CID 129105424) is N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide is CN(CCNC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is MPVFYFDXTKCGJR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-33(25-15-17-34(20-25)19-21-5-3-2-4-6-21)18-16-32-27(35)24-9-7-22(8-10-24)23-11-13-26(14-12-23)36-28(29,30)31/h2-14,25H,15-20H2,1H3,(H,32,35)/t25-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 497.56 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 129105424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).