2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide

C32H32ClFN6O5S — CID 66814245

About 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide

2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide (PubChem CID 66814245) has the molecular formula C32H32ClFN6O5S and a molecular weight of 667.16 g/mol. Its IUPAC name is 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide.

Molecular Properties

• Compound Name: 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide
• PubChem CID: 66814245
• Molecular Formula: C32H32ClFN6O5S
• Molecular Weight: 667.16 g/mol
• Exact Mass: 666.18
• IUPAC Name: 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(Cl)cc4)c4cccc(F)c4)CC3)cn2)c(C(N)=O)c1
• InChI: InChI=1S/C32H32ClFN6O5S/c1-46(43,44)38-25-10-11-29(28(18-25)31(35)41)45-30-12-5-21(19-36-30)20-39-15-13-26(14-16-39)40(27-4-2-3-23(34)17-27)32(42)37-24-8-6-22(33)7-9-24/h2-12,17-19,26,38H,13-16,20H2,1H3,(H2,35,41)(H,37,42)
• InChIKey: ZXSFDUBSGVSPQA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.16
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide?

The IUPAC name of 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide (CID 66814245) is 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide.

What is the SMILES notation for 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide?

The canonical SMILES for 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(Cl)cc4)c4cccc(F)c4)CC3)cn2)c(C(N)=O)c1.

What is the InChIKey of 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide?

The InChIKey is ZXSFDUBSGVSPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O5S/c1-46(43,44)38-25-10-11-29(28(18-25)31(35)41)45-30-12-5-21(19-36-30)20-39-15-13-26(14-16-39)40(27-4-2-3-23(34)17-27)32(42)37-24-8-6-22(33)7-9-24/h2-12,17-19,26,38H,13-16,20H2,1H3,(H2,35,41)(H,37,42).

What are the key properties of 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide?

2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide has a molecular weight of 667.16 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[4-[N-[(4-chlorophenyl)carbamoyl]-3-fluoroanilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide is sourced from PubChem (CID 66814245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).