N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide

C32H34FN5O5S — CID 142688507

About N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide

N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide (PubChem CID 142688507) has the molecular formula C32H34FN5O5S and a molecular weight of 619.72 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
• PubChem CID: 142688507
• Molecular Formula: C32H34FN5O5S
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.23
• IUPAC Name: N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(NC3CCN(Cc4ccc(Oc5ccc(NS(C)(=O)=O)cc5)nc4)CC3)cc2)cc1F
• InChI: InChI=1S/C32H34FN5O5S/c1-42-30-13-10-27(19-29(30)33)36-32(39)23-4-6-24(7-5-23)35-25-15-17-38(18-16-25)21-22-3-14-31(34-20-22)43-28-11-8-26(9-12-28)37-44(2,40)41/h3-14,19-20,25,35,37H,15-18,21H2,1-2H3,(H,36,39)
• InChIKey: NLOAZPXSPMQEIZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?

The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide (CID 142688507) is N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide is COc1ccc(NC(=O)c2ccc(NC3CCN(Cc4ccc(Oc5ccc(NS(C)(=O)=O)cc5)nc4)CC3)cc2)cc1F.

What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?

The InChIKey is NLOAZPXSPMQEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O5S/c1-42-30-13-10-27(19-29(30)33)36-32(39)23-4-6-24(7-5-23)35-25-15-17-38(18-16-25)21-22-3-14-31(34-20-22)43-28-11-8-26(9-12-28)37-44(2,40)41/h3-14,19-20,25,35,37H,15-18,21H2,1-2H3,(H,36,39).

What are the key properties of N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?

N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide has a molecular weight of 619.72 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 142688507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).