N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide

C36H47FN6O3 — CID 66728920

IUPACN-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CNC6)CC4)c3c2)CC1
InChIInChI=1S/C36H47FN6O3/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44)
InChIKeyXGUMNIOMRSQUFN-UHFFFAOYSA-N
MW630.81 g/mol
LogP5.10
Rot. Bonds7

About N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide

N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide (PubChem CID 66728920) has the molecular formula C36H47FN6O3 and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide
PubChem CID66728920
Molecular FormulaC36H47FN6O3
Molecular Weight630.81 g/mol
Exact Mass630.37
IUPAC NameN-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CNC6)CC4)c3c2)CC1
InChIInChI=1S/C36H47FN6O3/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44)
InChIKeyXGUMNIOMRSQUFN-UHFFFAOYSA-N
XLogP5.10
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide with MolForge

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Related Compounds

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CID 56650355
CID 56650694
CID 56650694
CID 57329726
CID 57329726
CID 60195911
CID 60195911
CID 60195912
CID 60195912
CID 60196002
CID 60196002
CID 137643149
CID 137643149
CID 10077773
CID 10077773
CID 10151801
CID 10151801
CID 10195094
CID 10195094

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide (CID 66728920) is N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide is CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CNC6)CC4)c3c2)CC1.
What is the InChIKey of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
The InChIKey is XGUMNIOMRSQUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN6O3/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44).
What are the key properties of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide has a molecular weight of 630.81 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 66728920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).