ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C27H27ClFN3O2 — CID 138633847

IUPACethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H27ClFN3O2/c1-3-34-27(33)18-12-22(28)25-24(13-18)31-26(32-25)15(2)16-4-6-17(7-5-16)20-10-11-30-23-9-8-19(29)14-21(20)23/h8-17H,3-7H2,1-2H3,(H,31,32)/t15-,16?,17?/m1/s1
InChIKeyFFYVBJQWTIVIDE-KLAILNCOSA-N
MW479.98 g/mol
LogP7.16
Rot. Bonds5

About ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138633847) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID138633847
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC Nameethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H27ClFN3O2/c1-3-34-27(33)18-12-22(28)25-24(13-18)31-26(32-25)15(2)16-4-6-17(7-5-16)20-10-11-30-23-9-8-19(29)14-21(20)23/h8-17H,3-7H2,1-2H3,(H,31,32)/t15-,16?,17?/m1/s1
InChIKeyFFYVBJQWTIVIDE-KLAILNCOSA-N
XLogP7.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

Methyl 4-(2-chloro-6-methylphenylamino)imidazo[1,5-a]quinoxaline-8-carboxylate
CID 44337272
methyl 2-[2-amino-5-(3-phenylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 44528696
Methyl 4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxaline-7-carboxylate
CID 44396389
ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate
CID 86301226
1H-Benzimidazole-6-carboxylic acid, 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-, methyl ester
CID 129896912
US11472788, Example A13
CID 138633864
US11472788, Example A14
CID 138664418
Methyl 2-(6-chloroquinolin-2-yl)-1-(4-fluorophenyl)-1h-benzo[d]imidazole-5-carboxylate
CID 129886461
ethyl 2-[(3S)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-piperazin-1-yl]-3H-benzimidazole-5-carboxylate
CID 134815125
(4-chloro-2-pyridinyl)methyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate
CID 72131512
ethyl 2-[5-(4-fluorophenyl)-3-pyridyl]-1H-benzimidazole-5-carboxylate
CID 129906151
4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
CID 10251157

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 138633847) is ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1cc(Cl)c2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is FFYVBJQWTIVIDE-KLAILNCOSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-3-34-27(33)18-12-22(28)25-24(13-18)31-26(32-25)15(2)16-4-6-17(7-5-16)20-10-11-30-23-9-8-19(29)14-21(20)23/h8-17H,3-7H2,1-2H3,(H,31,32)/t15-,16?,17?/m1/s1.
What are the key properties of ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 479.98 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).