3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide

C26H35ClF2N4O2 — CID 140752535

About 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide

3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide (PubChem CID 140752535) has the molecular formula C26H35ClF2N4O2 and a molecular weight of 509.04 g/mol. Its IUPAC name is 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
• PubChem CID: 140752535
• Molecular Formula: C26H35ClF2N4O2
• Molecular Weight: 509.04 g/mol
• Exact Mass: 508.24
• IUPAC Name: 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
• SMILES: CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1)C1CCC(N(C)CC(F)F)CC1
• InChI: InChI=1S/C26H35ClF2N4O2/c1-5-33(21-8-6-20(7-9-21)32(4)15-24(28)29)22-12-18(11-19(27)13-22)25(34)30-14-23-16(2)10-17(3)31-26(23)35/h10-13,20-21,24H,5-9,14-15H2,1-4H3,(H,30,34)(H,31,35)
• InChIKey: NUJQYGHPCQHLRQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.04
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

The IUPAC name of 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide (CID 140752535) is 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide.

What is the SMILES notation for 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

The canonical SMILES for 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1)C1CCC(N(C)CC(F)F)CC1.

What is the InChIKey of 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

The InChIKey is NUJQYGHPCQHLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF2N4O2/c1-5-33(21-8-6-20(7-9-21)32(4)15-24(28)29)22-12-18(11-19(27)13-22)25(34)30-14-23-16(2)10-17(3)31-26(23)35/h10-13,20-21,24H,5-9,14-15H2,1-4H3,(H,30,34)(H,31,35).

What are the key properties of 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?

3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide has a molecular weight of 509.04 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[4-[2,2-difluoroethyl(methyl)amino]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide is sourced from PubChem (CID 140752535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).