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

C34H37FN6O5S — CID 90731270

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

2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide (PubChem CID 90731270) 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)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide
• PubChem CID: 90731270
• Molecular Formula: C34H37FN6O5S
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.25
• IUPAC Name: 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide
• SMILES: Cc1cccc(N(C(=O)Nc2ccc(CF)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)c1
• InChI: InChI=1S/C34H37FN6O5S/c1-23-4-3-5-29(18-23)41(34(43)38-27-8-7-25(20-35)31(19-27)33(36)42)28-14-16-40(17-15-28)22-24-6-13-32(37-21-24)46-30-11-9-26(10-12-30)39-47(2,44)45/h3-13,18-19,21,28,39H,14-17,20,22H2,1-2H3,(H2,36,42)(H,38,43)
• InChIKey: YXSQOMAKWLRBEM-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)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide?

The IUPAC name of 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide (CID 90731270) is 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide.

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

The canonical SMILES for 2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide is Cc1cccc(N(C(=O)Nc2ccc(CF)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)c1.

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

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

2-(fluoromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]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)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide is sourced from PubChem (CID 90731270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).