N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H30BrF3N4O3 — CID 22268847

IUPACN-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Br)ccc1CNCC(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C25H30BrF3N4O3/c1-15-10-19(26)9-8-17(15)12-30-13-20(23(36)33-24(2,3)4)32-21(34)14-31-22(35)16-6-5-7-18(11-16)25(27,28)29/h5-11,20,30H,12-14H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyDSNRPHZPZPKEDF-UHFFFAOYSA-N
MW571.44 g/mol
LogP3.70
Rot. Bonds9

About N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 22268847) has the molecular formula C25H30BrF3N4O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID22268847
Molecular FormulaC25H30BrF3N4O3
Molecular Weight571.44 g/mol
Exact Mass570.15
IUPAC NameN-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Br)ccc1CNCC(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C25H30BrF3N4O3/c1-15-10-19(26)9-8-17(15)12-30-13-20(23(36)33-24(2,3)4)32-21(34)14-31-22(35)16-6-5-7-18(11-16)25(27,28)29/h5-11,20,30H,12-14H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyDSNRPHZPZPKEDF-UHFFFAOYSA-N
XLogP3.70
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452790
N-[2-[[(2S)-1-(tert-butylamino)-3-[(4-methylthiophen-2-yl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69321038
N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268826
N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 22268720
N-[2-[[1-(tert-butylamino)-3-[(6-methoxy-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268795
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
CID 23405933
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192
methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
CID 10184369
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 69321109
3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22268866
N-(2-bromo-3-ethylpentyl)-3-(trifluoromethyl)benzamide
CID 106288561

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 22268847) is N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1cc(Br)ccc1CNCC(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C.
What is the InChIKey of N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DSNRPHZPZPKEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrF3N4O3/c1-15-10-19(26)9-8-17(15)12-30-13-20(23(36)33-24(2,3)4)32-21(34)14-31-22(35)16-6-5-7-18(11-16)25(27,28)29/h5-11,20,30H,12-14H2,1-4H3,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 571.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22268847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).