N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C33H42F3N5O4 — CID 163801019

About N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 163801019) has the molecular formula C33H42F3N5O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
• PubChem CID: 163801019
• Molecular Formula: C33H42F3N5O4
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.32
• IUPAC Name: N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
• SMILES: CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)C(F)(F)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C33H42F3N5O4/c1-3-28(42)37-27(31(44)41-18-16-40(2)17-19-41)21-22-14-15-26(25(34)20-22)38-30(43)29(23-10-6-4-7-11-23)39-32(45)33(35,36)24-12-8-5-9-13-24/h5,8-9,12-15,20,23,27,29H,3-4,6-7,10-11,16-19,21H2,1-2H3,(H,37,42)(H,38,43)(H,39,45)
• InChIKey: NEYPLAOWXAMJID-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

The IUPAC name of N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 163801019) is N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

The canonical SMILES for N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)C(F)(F)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.

What is the InChIKey of N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

The InChIKey is NEYPLAOWXAMJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O4/c1-3-28(42)37-27(31(44)41-18-16-40(2)17-19-41)21-22-14-15-26(25(34)20-22)38-30(43)29(23-10-6-4-7-11-23)39-32(45)33(35,36)24-12-8-5-9-13-24/h5,8-9,12-15,20,23,27,29H,3-4,6-7,10-11,16-19,21H2,1-2H3,(H,37,42)(H,38,43)(H,39,45).

What are the key properties of N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?

N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 629.72 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 163801019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).