N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide

About N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide

N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 11497984) has the molecular formula C29H32F3N5O3S and a molecular weight of 587.67 g/mol. Its IUPAC name is N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name	N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide
PubChem CID	11497984
Molecular Formula	C29H32F3N5O3S
Molecular Weight	587.67 g/mol
Exact Mass	587.22
IUPAC Name	N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide
SMILES	CN(c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2CNCCC(F)(F)F)c1)S(C)(=O)=O
InChI	InChI=1S/C29H32F3N5O3S/c1-28(33,18-20-9-5-4-6-10-20)27-36-35-26(40-27)23-15-22(16-24(17-23)37(2)41(3,38)39)25-12-8-7-11-21(25)19-34-14-13-29(30,31)32/h4-12,15-17,34H,13-14,18-19,33H2,1-3H3/t28-/m1/s1
InChIKey	GKRVIBQVHFREMA-MUUNZHRXSA-N
XLogP	5.26
TPSA	114.35 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide (CID 11497984) is N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide is CN(c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2CNCCC(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is GKRVIBQVHFREMA-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32F3N5O3S/c1-28(33,18-20-9-5-4-6-10-20)27-36-35-26(40-27)23-15-22(16-24(17-23)37(2)41(3,38)39)25-12-8-7-11-21(25)19-34-14-13-29(30,31)32/h4-12,15-17,34H,13-14,18-19,33H2,1-3H3/t28-/m1/s1.

What are the key properties of N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide?

N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 587.67 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-[(3,3,3-trifluoropropylamino)methyl]phenyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 11497984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).