N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide

C99H84Cl5F3N16O13S3 — CID 157114360

About N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide

N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide (PubChem CID 157114360) has the molecular formula C99H84Cl5F3N16O13S3 and a molecular weight of 2036.32 g/mol. Its IUPAC name is N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide
• PubChem CID: 157114360
• Molecular Formula: C99H84Cl5F3N16O13S3
• Molecular Weight: 2036.32 g/mol
• Exact Mass: 2032.40
• IUPAC Name: N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide
• SMILES: CC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.CON=C(N)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cc(CO)ccn2)c1
• InChI: InChI=1S/C21H20ClN3O3S.C20H15ClF3N3O2.C20H17ClN4O2.2C19H16ClN3O3S/c1-14(2)29(27,28)25-16-8-6-15(7-9-16)21(26)24-17-10-11-19(22)18(13-17)20-5-3-4-12-23-20;1-11-14(3-5-18(26-11)20(22,23)24)19(29)27-13-2-4-16(21)15(9-13)17-8-12(10-28)6-7-25-17;1-27-25-19(22)13-5-7-14(8-6-13)20(26)24-15-9-10-17(21)16(12-15)18-4-2-3-11-23-18;2*1-27(25,26)23-14-7-5-13(6-8-14)19(24)22-15-9-10-17(20)16(12-15)18-4-2-3-11-21-18/h3-14,25H,1-2H3,(H,24,26);2-9,28H,10H2,1H3,(H,27,29);2-12H,1H3,(H2,22,25)(H,24,26);2*2-12,23H,1H3,(H,22,24)
• InChIKey: AHFKFXXSLUCECI-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 429.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.32
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide?

The IUPAC name of N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide (CID 157114360) is N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide.

What is the SMILES notation for N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide?

The canonical SMILES for N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide is CC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.CON=C(N)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cc(CO)ccn2)c1.

What is the InChIKey of N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide?

The InChIKey is AHFKFXXSLUCECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S.C20H15ClF3N3O2.C20H17ClN4O2.2C19H16ClN3O3S/c1-14(2)29(27,28)25-16-8-6-15(7-9-16)21(26)24-17-10-11-19(22)18(13-17)20-5-3-4-12-23-20;1-11-14(3-5-18(26-11)20(22,23)24)19(29)27-13-2-4-16(21)15(9-13)17-8-12(10-28)6-7-25-17;1-27-25-19(22)13-5-7-14(8-6-13)20(26)24-15-9-10-17(21)16(12-15)18-4-2-3-11-23-18;2*1-27(25,26)23-14-7-5-13(6-8-14)19(24)22-15-9-10-17(20)16(12-15)18-4-2-3-11-21-18/h3-14,25H,1-2H3,(H,24,26);2-9,28H,10H2,1H3,(H,27,29);2-12H,1H3,(H2,22,25)(H,24,26);2*2-12,23H,1H3,(H,22,24).

What are the key properties of N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide?

N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide has a molecular weight of 2036.32 g/mol, XLogP of 21.65, 25 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[4-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide);N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-methoxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(propan-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 157114360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).