N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide

C23H21ClF5N5O — CID 167099460

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide (PubChem CID 167099460) has the molecular formula C23H21ClF5N5O and a molecular weight of 513.90 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide
• PubChem CID: 167099460
• Molecular Formula: C23H21ClF5N5O
• Molecular Weight: 513.90 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide
• SMILES: CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cnc(C(F)F)cn2)CC1
• InChI: InChI=1S/C23H21ClF5N5O/c1-34(19-9-20(23(27,28)29)33-16-7-2-12(24)8-15(16)19)14-5-3-13(4-6-14)32-22(35)18-11-30-17(10-31-18)21(25)26/h2,7-11,13-14,21H,3-6H2,1H3,(H,32,35)
• InChIKey: WZCSENNDZREIGH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.90
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide?

The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide (CID 167099460) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide is CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cnc(C(F)F)cn2)CC1.

What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide?

The InChIKey is WZCSENNDZREIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N5O/c1-34(19-9-20(23(27,28)29)33-16-7-2-12(24)8-15(16)19)14-5-3-13(4-6-14)32-22(35)18-11-30-17(10-31-18)21(25)26/h2,7-11,13-14,21H,3-6H2,1H3,(H,32,35).

What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide?

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide has a molecular weight of 513.90 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-(difluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167099460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).