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

C28H39F3N4O3 — CID 10165625

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

N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide (PubChem CID 10165625) has the molecular formula C28H39F3N4O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide
• PubChem CID: 10165625
• Molecular Formula: C28H39F3N4O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-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
• InChI: InChI=1S/C28H39F3N4O3/c1-6-7-25(36)24(15-32-14-20-9-8-18(4)12-19(20)5)35-26(37)16-33-27(38)22-13-21(28(29,30)31)10-11-23(22)34-17(2)3/h8-13,17,24-25,32,34,36H,6-7,14-16H2,1-5H3,(H,33,38)(H,35,37)/t24-,25-/m0/s1
• InChIKey: NBZMSIJGWKARLR-DQEYMECFSA-N
• XLogP: 4.31
• TPSA: 102.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
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-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide (CID 10165625) is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-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.

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

The InChIKey is NBZMSIJGWKARLR-DQEYMECFSA-N. The full InChI is InChI=1S/C28H39F3N4O3/c1-6-7-25(36)24(15-32-14-20-9-8-18(4)12-19(20)5)35-26(37)16-33-27(38)22-13-21(28(29,30)31)10-11-23(22)34-17(2)3/h8-13,17,24-25,32,34,36H,6-7,14-16H2,1-5H3,(H,33,38)(H,35,37)/t24-,25-/m0/s1.

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

N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 536.64 g/mol, XLogP of 4.31, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10165625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).