N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide

C26H22ClF4N3O2 — CID 167099450

IUPACN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide
SMILESCN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cc3cc(F)ccc3o2)CC1
InChIInChI=1S/C26H22ClF4N3O2/c1-34(21-13-24(26(29,30)31)33-20-8-2-15(27)12-19(20)21)18-6-4-17(5-7-18)32-25(35)23-11-14-10-16(28)3-9-22(14)36-23/h2-3,8-13,17-18H,4-7H2,1H3,(H,32,35)
InChIKeyAGLUZUIOIWUTBU-UHFFFAOYSA-N
MW519.93 g/mol
LogP6.97
Rot. Bonds4

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide (PubChem CID 167099450) has the molecular formula C26H22ClF4N3O2 and a molecular weight of 519.93 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide
PubChem CID167099450
Molecular FormulaC26H22ClF4N3O2
Molecular Weight519.93 g/mol
Exact Mass519.13
IUPAC NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide
SMILESCN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cc3cc(F)ccc3o2)CC1
InChIInChI=1S/C26H22ClF4N3O2/c1-34(21-13-24(26(29,30)31)33-20-8-2-15(27)12-19(20)21)18-6-4-17(5-7-18)32-25(35)23-11-14-10-16(28)3-9-22(14)36-23/h2-3,8-13,17-18H,4-7H2,1H3,(H,32,35)
InChIKeyAGLUZUIOIWUTBU-UHFFFAOYSA-N
XLogP6.97
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.93
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide (CID 167099450) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide is CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)c2cc3cc(F)ccc3o2)CC1.
What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is AGLUZUIOIWUTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N3O2/c1-34(21-13-24(26(29,30)31)33-20-8-2-15(27)12-19(20)21)18-6-4-17(5-7-18)32-25(35)23-11-14-10-16(28)3-9-22(14)36-23/h2-3,8-13,17-18H,4-7H2,1H3,(H,32,35).
What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide?
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 519.93 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-5-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167099450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).