methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate

C26H25F2N3O2 — CID 138664529

IUPACmethyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F
InChIInChI=1S/C26H25F2N3O2/c1-14(25-30-22-10-8-19(26(32)33-2)23(28)24(22)31-25)15-3-5-16(6-4-15)18-11-12-29-21-9-7-17(27)13-20(18)21/h7-16H,3-6H2,1-2H3,(H,30,31)/t14-,15?,16?/m1/s1
InChIKeyLBFACWUNDHPZOU-QQFBHYJXSA-N
MW449.50 g/mol
LogP6.25
Rot. Bonds4

About methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate

methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate (PubChem CID 138664529) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate
PubChem CID138664529
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Namemethyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F
InChIInChI=1S/C26H25F2N3O2/c1-14(25-30-22-10-8-19(26(32)33-2)23(28)24(22)31-25)15-3-5-16(6-4-15)18-11-12-29-21-9-7-17(27)13-20(18)21/h7-16H,3-6H2,1-2H3,(H,30,31)/t14-,15?,16?/m1/s1
InChIKeyLBFACWUNDHPZOU-QQFBHYJXSA-N
XLogP6.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
CID 20725627
methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395485
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate (CID 138664529) is methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F.
What is the InChIKey of methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate?
The InChIKey is LBFACWUNDHPZOU-QQFBHYJXSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-14(25-30-22-10-8-19(26(32)33-2)23(28)24(22)31-25)15-3-5-16(6-4-15)18-11-12-29-21-9-7-17(27)13-20(18)21/h7-16H,3-6H2,1-2H3,(H,30,31)/t14-,15?,16?/m1/s1.
What are the key properties of methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate?
methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138664529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).