N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide

C34H46FN5O2 — CID 158170449

IUPACN-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)C)CC4)cc32)CC1
InChIInChI=1S/C34H46FN5O2/c1-22(2)36-31(41)25-9-13-28(14-10-25)40-30-20-23(21-39-18-16-26(17-19-39)34(3,4)5)6-15-29(30)37-33(40)38-32(42)24-7-11-27(35)12-8-24/h6-8,11-12,15,20,22,25-26,28H,9-10,13-14,16-19,21H2,1-5H3,(H,36,41)(H,37,38,42)
InChIKeyKUXYOGSNKVFMCE-UHFFFAOYSA-N
MW575.77 g/mol
LogP6.94
Rot. Bonds7

About N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide

N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (PubChem CID 158170449) has the molecular formula C34H46FN5O2 and a molecular weight of 575.77 g/mol. Its IUPAC name is N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
PubChem CID158170449
Molecular FormulaC34H46FN5O2
Molecular Weight575.77 g/mol
Exact Mass575.36
IUPAC NameN-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)C)CC4)cc32)CC1
InChIInChI=1S/C34H46FN5O2/c1-22(2)36-31(41)25-9-13-28(14-10-25)40-30-20-23(21-39-18-16-26(17-19-39)34(3,4)5)6-15-29(30)37-33(40)38-32(42)24-7-11-27(35)12-8-24/h6-8,11-12,15,20,22,25-26,28H,9-10,13-14,16-19,21H2,1-5H3,(H,36,41)(H,37,38,42)
InChIKeyKUXYOGSNKVFMCE-UHFFFAOYSA-N
XLogP6.94
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
CID 66728738
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(methoxycarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650357
4-fluoro-N-[6-(methoxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650026
(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 66729061
4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
CID 66728897
1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 66729022
N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
CID 118883061
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;dihydrochloride
CID 66729131
4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 123960935
4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 123687360
N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-[4-(diethylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-[4-(ethylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 158004361

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (CID 158170449) is N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)C)CC4)cc32)CC1.
What is the InChIKey of N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
The InChIKey is KUXYOGSNKVFMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN5O2/c1-22(2)36-31(41)25-9-13-28(14-10-25)40-30-20-23(21-39-18-16-26(17-19-39)34(3,4)5)6-15-29(30)37-33(40)38-32(42)24-7-11-27(35)12-8-24/h6-8,11-12,15,20,22,25-26,28H,9-10,13-14,16-19,21H2,1-5H3,(H,36,41)(H,37,38,42).
What are the key properties of N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?
N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide has a molecular weight of 575.77 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 158170449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).