N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide

C27H28FN3O2 — CID 167099214

IUPACN-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide
SMILESCC(C)(F)c1cc(NC2CCC(NC(=O)c3coc4ccccc34)CC2)c2ccccc2n1
InChIInChI=1S/C27H28FN3O2/c1-27(2,28)25-15-23(20-8-3-5-9-22(20)31-25)29-17-11-13-18(14-12-17)30-26(32)21-16-33-24-10-6-4-7-19(21)24/h3-10,15-18H,11-14H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyLKDBSRCYLRPDRI-UHFFFAOYSA-N
MW445.54 g/mol
LogP6.34
Rot. Bonds5

About N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide

N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide (PubChem CID 167099214) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide
PubChem CID167099214
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide
SMILESCC(C)(F)c1cc(NC2CCC(NC(=O)c3coc4ccccc34)CC2)c2ccccc2n1
InChIInChI=1S/C27H28FN3O2/c1-27(2,28)25-15-23(20-8-3-5-9-22(20)31-25)29-17-11-13-18(14-12-17)30-26(32)21-16-33-24-10-6-4-7-19(21)24/h3-10,15-18H,11-14H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyLKDBSRCYLRPDRI-UHFFFAOYSA-N
XLogP6.34
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

2-chloro-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267255
2-ethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267188
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387
2-fluoro-6-methyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267200
cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267053
N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]-1H-indazole-7-carboxamide
CID 167099537
4-cyano-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163266996
2-chloro-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
CID 163267336
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(methylamino)benzamide
CID 163266948
N-[4-[(2-tert-butylquinolin-4-yl)amino]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 167099235
2-(dimethylamino)-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyridine-4-carboxamide
CID 163267072
2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide
CID 163266929

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide (CID 167099214) is N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide is CC(C)(F)c1cc(NC2CCC(NC(=O)c3coc4ccccc34)CC2)c2ccccc2n1.
What is the InChIKey of N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide?
The InChIKey is LKDBSRCYLRPDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-27(2,28)25-15-23(20-8-3-5-9-22(20)31-25)29-17-11-13-18(14-12-17)30-26(32)21-16-33-24-10-6-4-7-19(21)24/h3-10,15-18H,11-14H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide?
N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 167099214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).