6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide

C32H36ClF5N8O — CID 89143866

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide (PubChem CID 89143866) has the molecular formula C32H36ClF5N8O and a molecular weight of 679.14 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide
• PubChem CID: 89143866
• Molecular Formula: C32H36ClF5N8O
• Molecular Weight: 679.14 g/mol
• Exact Mass: 678.26
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide
• SMILES: C=C(C)N/C(=N\C)C1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CC1
• InChI: InChI=1S/C32H36ClF5N8O/c1-19(2)43-28(39-3)20-8-12-46(13-9-20)26-7-4-22-24(44-26)6-5-23(33)27(22)29(47)40-18-25(45-14-10-31(34,35)11-15-45)21-16-41-30(42-17-21)32(36,37)38/h4-7,16-17,20,25H,1,8-15,18H2,2-3H3,(H,39,43)(H,40,47)
• InChIKey: UMCRAYRLTNKFTE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.14
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide (CID 89143866) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide is C=C(C)N/C(=N\C)C1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CC1.

What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide?

The InChIKey is UMCRAYRLTNKFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF5N8O/c1-19(2)43-28(39-3)20-8-12-46(13-9-20)26-7-4-22-24(44-26)6-5-23(33)27(22)29(47)40-18-25(45-14-10-31(34,35)11-15-45)21-16-41-30(42-17-21)32(36,37)38/h4-7,16-17,20,25H,1,8-15,18H2,2-3H3,(H,39,43)(H,40,47).

What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide?

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide has a molecular weight of 679.14 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 89143866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).