N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H25F3N4O3 — CID 10138789

IUPACN-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIInChI=1S/C22H25F3N4O3/c1-13-6-7-16(14(2)8-13)10-27-11-18(20(26)31)29-19(30)12-28-21(32)15-4-3-5-17(9-15)22(23,24)25/h3-9,18,27H,10-12H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30)/t18-/m1/s1
InChIKeyKEUFKEFYFXTLDW-GOSISDBHSA-N
MW450.46 g/mol
LogP1.81
Rot. Bonds9

About N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10138789) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10138789
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIInChI=1S/C22H25F3N4O3/c1-13-6-7-16(14(2)8-13)10-27-11-18(20(26)31)29-19(30)12-28-21(32)15-4-3-5-17(9-15)22(23,24)25/h3-9,18,27H,10-12H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30)/t18-/m1/s1
InChIKeyKEUFKEFYFXTLDW-GOSISDBHSA-N
XLogP1.81
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10138789) is N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1.
What is the InChIKey of N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KEUFKEFYFXTLDW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-13-6-7-16(14(2)8-13)10-27-11-18(20(26)31)29-19(30)12-28-21(32)15-4-3-5-17(9-15)22(23,24)25/h3-9,18,27H,10-12H2,1-2H3,(H2,26,31)(H,28,32)(H,29,30)/t18-/m1/s1.
What are the key properties of N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 450.46 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-1-amino-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10138789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).