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

C23H27F3N4O3 — CID 10276594

IUPACN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O3/c1-14-7-8-17(15(2)9-14)11-28-12-19(22(33)27-3)30-20(31)13-29-21(32)16-5-4-6-18(10-16)23(24,25)26/h4-10,19,28H,11-13H2,1-3H3,(H,27,33)(H,29,32)(H,30,31)/t19-/m0/s1
InChIKeySGFNALWKISCJLN-IBGZPJMESA-N
MW464.49 g/mol
LogP2.07
Rot. Bonds9

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

N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10276594) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10276594
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC NameN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O3/c1-14-7-8-17(15(2)9-14)11-28-12-19(22(33)27-3)30-20(31)13-29-21(32)16-5-4-6-18(10-16)23(24,25)26/h4-10,19,28H,11-13H2,1-3H3,(H,27,33)(H,29,32)(H,30,31)/t19-/m0/s1
InChIKeySGFNALWKISCJLN-IBGZPJMESA-N
XLogP2.07
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10276594) is N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SGFNALWKISCJLN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-14-7-8-17(15(2)9-14)11-28-12-19(22(33)27-3)30-20(31)13-29-21(32)16-5-4-6-18(10-16)23(24,25)26/h4-10,19,28H,11-13H2,1-3H3,(H,27,33)(H,29,32)(H,30,31)/t19-/m0/s1.
What are the key properties of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.49 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10276594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).