N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C30H34F2N2O3S — CID 58591525

About N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 58591525) has the molecular formula C30H34F2N2O3S and a molecular weight of 540.68 g/mol. Its IUPAC name is N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 58591525
• Molecular Formula: C30H34F2N2O3S
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3csc(C(C)=O)c3)c2)CCCCC1
• InChI: InChI=1S/C30H34F2N2O3S/c1-19(35)29-15-23(18-38-29)22-7-6-8-24(14-22)30(9-4-3-5-10-30)33-17-28(37)27(34-20(2)36)13-21-11-25(31)16-26(32)12-21/h6-8,11-12,14-16,18,27-28,33,37H,3-5,9-10,13,17H2,1-2H3,(H,34,36)
• InChIKey: YTJGMLCORDVCLK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 58591525) is N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3csc(C(C)=O)c3)c2)CCCCC1.

What is the InChIKey of N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is YTJGMLCORDVCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O3S/c1-19(35)29-15-23(18-38-29)22-7-6-8-24(14-22)30(9-4-3-5-10-30)33-17-28(37)27(34-20(2)36)13-21-11-25(31)16-26(32)12-21/h6-8,11-12,14-16,18,27-28,33,37H,3-5,9-10,13,17H2,1-2H3,(H,34,36).

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

N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 540.68 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58591525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).