4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide

C25H31FN4O2 — CID 66728663

IUPAC4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)CNC1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CO)cc32)CC1
InChIInChI=1S/C25H31FN4O2/c1-16(2)14-27-20-8-10-21(11-9-20)30-23-13-17(15-31)3-12-22(23)28-25(30)29-24(32)18-4-6-19(26)7-5-18/h3-7,12-13,16,20-21,27,31H,8-11,14-15H2,1-2H3,(H,28,29,32)
InChIKeyCLGSNSINXZZJBE-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.65
Rot. Bonds7

About 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide

4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 66728663) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID66728663
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)CNC1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CO)cc32)CC1
InChIInChI=1S/C25H31FN4O2/c1-16(2)14-27-20-8-10-21(11-9-20)30-23-13-17(15-31)3-12-22(23)28-25(30)29-24(32)18-4-6-19(26)7-5-18/h3-7,12-13,16,20-21,27,31H,8-11,14-15H2,1-2H3,(H,28,29,32)
InChIKeyCLGSNSINXZZJBE-UHFFFAOYSA-N
XLogP4.65
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide (CID 66728663) is 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)CNC1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CO)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is CLGSNSINXZZJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-16(2)14-27-20-8-10-21(11-9-20)30-23-13-17(15-31)3-12-22(23)28-25(30)29-24(32)18-4-6-19(26)7-5-18/h3-7,12-13,16,20-21,27,31H,8-11,14-15H2,1-2H3,(H,28,29,32).
What are the key properties of 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 438.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(2-methylpropylamino)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 66728663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).