2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide

C34H37FN6O5S — CID 91295209

About 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide

2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (PubChem CID 91295209) has the molecular formula C34H37FN6O5S and a molecular weight of 660.77 g/mol. Its IUPAC name is 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
• PubChem CID: 91295209
• Molecular Formula: C34H37FN6O5S
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.25
• IUPAC Name: 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
• SMILES: Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(CN2CCC(N(C(=O)Nc3ccc(CF)c(C(N)=O)c3)c3ccccc3)CC2)cn1
• InChI: InChI=1S/C34H37FN6O5S/c1-23-18-27(39-47(2,44)45)11-12-31(23)46-32-13-8-24(21-37-32)22-40-16-14-29(15-17-40)41(28-6-4-3-5-7-28)34(43)38-26-10-9-25(20-35)30(19-26)33(36)42/h3-13,18-19,21,29,39H,14-17,20,22H2,1-2H3,(H2,36,42)(H,38,43)
• InChIKey: CXMHKNRDGZUBTA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

The IUPAC name of 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (CID 91295209) is 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.

What is the SMILES notation for 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

The canonical SMILES for 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(CN2CCC(N(C(=O)Nc3ccc(CF)c(C(N)=O)c3)c3ccccc3)CC2)cn1.

What is the InChIKey of 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

The InChIKey is CXMHKNRDGZUBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O5S/c1-23-18-27(39-47(2,44)45)11-12-31(23)46-32-13-8-24(21-37-32)22-40-16-14-29(15-17-40)41(28-6-4-3-5-7-28)34(43)38-26-10-9-25(20-35)30(19-26)33(36)42/h3-13,18-19,21,29,39H,14-17,20,22H2,1-2H3,(H2,36,42)(H,38,43).

What are the key properties of 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?

2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide has a molecular weight of 660.77 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is sourced from PubChem (CID 91295209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).