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

C33H35FN6O4S2 — CID 91265954

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

2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide (PubChem CID 91265954) has the molecular formula C33H35FN6O4S2 and a molecular weight of 662.81 g/mol. Its IUPAC name is 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide
• PubChem CID: 91265954
• Molecular Formula: C33H35FN6O4S2
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.21
• IUPAC Name: 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=S)Nc4ccc(CF)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1
• InChI: InChI=1S/C33H35FN6O4S2/c1-46(42,43)38-25-10-12-29(13-11-25)44-31-14-7-23(21-36-31)22-39-17-15-28(16-18-39)40(27-5-3-2-4-6-27)33(45)37-26-9-8-24(20-34)30(19-26)32(35)41/h2-14,19,21,28,38H,15-18,20,22H2,1H3,(H2,35,41)(H,37,45)
• InChIKey: BZAZHNYBCRIOGM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide (CID 91265954) is 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide.

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

The canonical SMILES for 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=S)Nc4ccc(CF)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1.

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

The InChIKey is BZAZHNYBCRIOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4S2/c1-46(42,43)38-25-10-12-29(13-11-25)44-31-14-7-23(21-36-31)22-39-17-15-28(16-18-39)40(27-5-3-2-4-6-27)33(45)37-26-9-8-24(20-34)30(19-26)32(35)41/h2-14,19,21,28,38H,15-18,20,22H2,1H3,(H2,35,41)(H,37,45).

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

2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide has a molecular weight of 662.81 g/mol, XLogP of 5.68, 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)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamothioyl]amino]benzamide is sourced from PubChem (CID 91265954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).