N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C29H33ClF2N6O5 — CID 168865148

About N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 168865148) has the molecular formula C29H33ClF2N6O5 and a molecular weight of 619.07 g/mol. Its IUPAC name is N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 168865148
• Molecular Formula: C29H33ClF2N6O5
• Molecular Weight: 619.07 g/mol
• Exact Mass: 618.22
• IUPAC Name: N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CCN(C(=O)CCOCCN)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H33ClF2N6O5/c1-37-22(20-5-6-23(42-2)26(32)25(20)31)16-34-27(37)29(41)36-18-3-4-19(21(30)15-18)28(40)35-17-7-11-38(12-8-17)24(39)9-13-43-14-10-33/h3-6,15-17H,7-14,33H2,1-2H3,(H,35,40)(H,36,41)
• InChIKey: GZSDBXICPPXGPZ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.07
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 168865148) is N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CCN(C(=O)CCOCCN)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is GZSDBXICPPXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N6O5/c1-37-22(20-5-6-23(42-2)26(32)25(20)31)16-34-27(37)29(41)36-18-3-4-19(21(30)15-18)28(40)35-17-7-11-38(12-8-17)24(39)9-13-43-14-10-33/h3-6,15-17H,7-14,33H2,1-2H3,(H,35,40)(H,36,41).

What are the key properties of N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 619.07 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 168865148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).