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

C29H41F3N4O3 — CID 10120067

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

2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10120067) has the molecular formula C29H41F3N4O3 and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 10120067
• Molecular Formula: C29H41F3N4O3
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.31
• IUPAC Name: 2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• SMILES: CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(C)(C)C
• InChI: InChI=1S/C29H41F3N4O3/c1-7-8-25(37)24(16-33-15-20-10-9-18(2)13-19(20)3)35-26(38)17-34-27(39)22-14-21(29(30,31)32)11-12-23(22)36-28(4,5)6/h9-14,24-25,33,36-37H,7-8,15-17H2,1-6H3,(H,34,39)(H,35,38)/t24-,25-/m0/s1
• InChIKey: USMGPXSMSPNEMF-DQEYMECFSA-N
• XLogP: 4.70
• TPSA: 102.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10120067) is 2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(C)(C)C.

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

The InChIKey is USMGPXSMSPNEMF-DQEYMECFSA-N. The full InChI is InChI=1S/C29H41F3N4O3/c1-7-8-25(37)24(16-33-15-20-10-9-18(2)13-19(20)3)35-26(38)17-34-27(39)22-14-21(29(30,31)32)11-12-23(22)36-28(4,5)6/h9-14,24-25,33,36-37H,7-8,15-17H2,1-6H3,(H,34,39)(H,35,38)/t24-,25-/m0/s1.

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

2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 550.67 g/mol, XLogP of 4.70, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10120067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).