N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H30F3N3O3 — CID 10186010

IUPACN-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)c2ccccc2)c(C)c1
InChIInChI=1S/C28H30F3N3O3/c1-18-11-12-22(19(2)13-18)15-32-16-24(26(36)20-7-4-3-5-8-20)34-25(35)17-33-27(37)21-9-6-10-23(14-21)28(29,30)31/h3-14,24,26,32,36H,15-17H2,1-2H3,(H,33,37)(H,34,35)/t24-,26-/m0/s1
InChIKeyZBIJSTZDZCPBBF-AHWVRZQESA-N
MW513.56 g/mol
LogP4.06
Rot. Bonds10

About N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10186010) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10186010
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC NameN-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)c2ccccc2)c(C)c1
InChIInChI=1S/C28H30F3N3O3/c1-18-11-12-22(19(2)13-18)15-32-16-24(26(36)20-7-4-3-5-8-20)34-25(35)17-33-27(37)21-9-6-10-23(14-21)28(29,30)31/h3-14,24,26,32,36H,15-17H2,1-2H3,(H,33,37)(H,34,35)/t24-,26-/m0/s1
InChIKeyZBIJSTZDZCPBBF-AHWVRZQESA-N
XLogP4.06
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10186010) is N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZBIJSTZDZCPBBF-AHWVRZQESA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-18-11-12-22(19(2)13-18)15-32-16-24(26(36)20-7-4-3-5-8-20)34-25(35)17-33-27(37)21-9-6-10-23(14-21)28(29,30)31/h3-14,24,26,32,36H,15-17H2,1-2H3,(H,33,37)(H,34,35)/t24-,26-/m0/s1.
What are the key properties of N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 513.56 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10186010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).