N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide

C26H35F3N2O2 — CID 10344386

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide (PubChem CID 10344386) has the molecular formula C26H35F3N2O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
• PubChem CID: 10344386
• Molecular Formula: C26H35F3N2O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.27
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
• SMILES: CC(C)(C)Cc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CF)c1
• InChI: InChI=1S/C26H35F3N2O2/c1-25(2,3)14-17-7-6-8-19(9-17)26(4,5)30-16-23(32)22(31-24(33)15-27)12-18-10-20(28)13-21(29)11-18/h6-11,13,22-23,30,32H,12,14-16H2,1-5H3,(H,31,33)/t22-,23+/m0/s1
• InChIKey: RSZSSBCSMRWEFY-XZOQPEGZSA-N
• XLogP: 4.44
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide (CID 10344386) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide is CC(C)(C)Cc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CF)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide?

The InChIKey is RSZSSBCSMRWEFY-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H35F3N2O2/c1-25(2,3)14-17-7-6-8-19(9-17)26(4,5)30-16-23(32)22(31-24(33)15-27)12-18-10-20(28)13-21(29)11-18/h6-11,13,22-23,30,32H,12,14-16H2,1-5H3,(H,31,33)/t22-,23+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide has a molecular weight of 464.57 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide is sourced from PubChem (CID 10344386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).