N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

C30H40F2N4O2 — CID 11713427

About N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 11713427) has the molecular formula C30H40F2N4O2 and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 11713427
• Molecular Formula: C30H40F2N4O2
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.31
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CCCn1cc(-c2ccc(CC(C)(C)C)c(CNCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)c2)cn1
• InChI: InChI=1S/C30H40F2N4O2/c1-6-9-36-19-25(17-34-36)22-7-8-23(15-30(3,4)5)24(13-22)16-33-18-29(38)28(35-20(2)37)12-21-10-26(31)14-27(32)11-21/h7-8,10-11,13-14,17,19,28-29,33,38H,6,9,12,15-16,18H2,1-5H3,(H,35,37)
• InChIKey: ZNNJIIGEMOZERW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (CID 11713427) is N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is CCCn1cc(-c2ccc(CC(C)(C)C)c(CNCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)c2)cn1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is ZNNJIIGEMOZERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O2/c1-6-9-36-19-25(17-34-36)22-7-8-23(15-30(3,4)5)24(13-22)16-33-18-29(38)28(35-20(2)37)12-21-10-26(31)14-27(32)11-21/h7-8,10-11,13-14,17,19,28-29,33,38H,6,9,12,15-16,18H2,1-5H3,(H,35,37).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 526.67 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11713427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).