N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide

C30H42F3N5O3 — CID 22268720

About N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide

N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide (PubChem CID 22268720) has the molecular formula C30H42F3N5O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
• PubChem CID: 22268720
• Molecular Formula: C30H42F3N5O3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.32
• IUPAC Name: N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CNCC(NC(=O)CNC(=O)c2cc(NCC(C)C)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
• InChI: InChI=1S/C30H42F3N5O3/c1-18(2)14-35-24-12-22(11-23(13-24)30(31,32)33)27(40)36-17-26(39)37-25(28(41)38-29(5,6)7)16-34-15-21-9-8-19(3)10-20(21)4/h8-13,18,25,34-35H,14-17H2,1-7H3,(H,36,40)(H,37,39)(H,38,41)
• InChIKey: JHAFSIDCLSAERO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 111.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide?

The IUPAC name of 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) is N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide is Cc1ccc(CNCC(NC(=O)CNC(=O)c2cc(NCC(C)C)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1.

What is the InChIKey of N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide?

The InChIKey is JHAFSIDCLSAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N5O3/c1-18(2)14-35-24-12-22(11-23(13-24)30(31,32)33)27(40)36-17-26(39)37-25(28(41)38-29(5,6)7)16-34-15-21-9-8-19(3)10-20(21)4/h8-13,18,25,34-35H,14-17H2,1-7H3,(H,36,40)(H,37,39)(H,38,41).

What are the key properties of N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide?

N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 577.69 g/mol, XLogP of 4.31, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22268720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).