N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide

C80H82F3N11O5 — CID 159612112

IUPACN-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide
SMILESCC(c1nc2ccc(C(=O)NC3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC(c1nc2ccc(C(=O)O)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CONC(=O)c1ccc2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C29H31FN4O.C26H27FN4O2.C25H24FN3O2/c1-17(28-33-26-11-9-20(15-27(26)34-28)29(35)32-22-3-2-4-22)18-5-7-19(8-6-18)23-13-14-31-25-12-10-21(30)16-24(23)25;1-15(25-29-23-9-7-18(13-24(23)30-25)26(32)31-33-2)16-3-5-17(6-4-16)20-11-12-28-22-10-8-19(27)14-21(20)22;1-14(24-28-22-8-6-17(25(30)31)12-23(22)29-24)15-2-4-16(5-3-15)19-10-11-27-21-9-7-18(26)13-20(19)21/h9-19,22H,2-8H2,1H3,(H,32,35)(H,33,34);7-17H,3-6H2,1-2H3,(H,29,30)(H,31,32);6-16H,2-5H2,1H3,(H,28,29)(H,30,31)
InChIKeyMMVCWIBRDILPML-UHFFFAOYSA-N
MW1334.60 g/mol
LogP18.25
Rot. Bonds14

About N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide

N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide (PubChem CID 159612112) has the molecular formula C80H82F3N11O5 and a molecular weight of 1334.60 g/mol. Its IUPAC name is N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide
PubChem CID159612112
Molecular FormulaC80H82F3N11O5
Molecular Weight1334.60 g/mol
Exact Mass1333.65
IUPAC NameN-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide
SMILESCC(c1nc2ccc(C(=O)NC3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC(c1nc2ccc(C(=O)O)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CONC(=O)c1ccc2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C29H31FN4O.C26H27FN4O2.C25H24FN3O2/c1-17(28-33-26-11-9-20(15-27(26)34-28)29(35)32-22-3-2-4-22)18-5-7-19(8-6-18)23-13-14-31-25-12-10-21(30)16-24(23)25;1-15(25-29-23-9-7-18(13-24(23)30-25)26(32)31-33-2)16-3-5-17(6-4-16)20-11-12-28-22-10-8-19(27)14-21(20)22;1-14(24-28-22-8-6-17(25(30)31)12-23(22)29-24)15-2-4-16(5-3-15)19-10-11-27-21-9-7-18(26)13-20(19)21/h9-19,22H,2-8H2,1H3,(H,32,35)(H,33,34);7-17H,3-6H2,1-2H3,(H,29,30)(H,31,32);6-16H,2-5H2,1H3,(H,28,29)(H,30,31)
InChIKeyMMVCWIBRDILPML-UHFFFAOYSA-N
XLogP18.25
TPSA229.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.60
LogP ≤ 518.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

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bis(2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-3H-benzimidazole-5-carboxylic acid);2,2,2-trifluoroacetic acid;dihydrate
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2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid
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2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid
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3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide (CID 159612112) is N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide is CC(c1nc2ccc(C(=O)NC3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC(c1nc2ccc(C(=O)O)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CONC(=O)c1ccc2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide?
The InChIKey is MMVCWIBRDILPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O.C26H27FN4O2.C25H24FN3O2/c1-17(28-33-26-11-9-20(15-27(26)34-28)29(35)32-22-3-2-4-22)18-5-7-19(8-6-18)23-13-14-31-25-12-10-21(30)16-24(23)25;1-15(25-29-23-9-7-18(13-24(23)30-25)26(32)31-33-2)16-3-5-17(6-4-16)20-11-12-28-22-10-8-19(27)14-21(20)22;1-14(24-28-22-8-6-17(25(30)31)12-23(22)29-24)15-2-4-16(5-3-15)19-10-11-27-21-9-7-18(26)13-20(19)21/h9-19,22H,2-8H2,1H3,(H,32,35)(H,33,34);7-17H,3-6H2,1-2H3,(H,29,30)(H,31,32);6-16H,2-5H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide?
N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide has a molecular weight of 1334.60 g/mol, XLogP of 18.25, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methoxy-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 159612112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).