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

C25H29FN4O3 — CID 56650025

IUPAC4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CO)cc32)CC1
InChIInChI=1S/C25H29FN4O3/c1-15(2)27-23(32)18-6-10-20(11-7-18)30-22-13-16(14-31)3-12-21(22)28-25(30)29-24(33)17-4-8-19(26)9-5-17/h3-5,8-9,12-13,15,18,20,31H,6-7,10-11,14H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyLNTSNRZXZMENQG-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.18
Rot. Bonds6

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

4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 56650025) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID56650025
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CO)cc32)CC1
InChIInChI=1S/C25H29FN4O3/c1-15(2)27-23(32)18-6-10-20(11-7-18)30-22-13-16(14-31)3-12-21(22)28-25(30)29-24(33)17-4-8-19(26)9-5-17/h3-5,8-9,12-13,15,18,20,31H,6-7,10-11,14H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyLNTSNRZXZMENQG-UHFFFAOYSA-N
XLogP4.18
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.18
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-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 56650025) is 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CO)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is LNTSNRZXZMENQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-15(2)27-23(32)18-6-10-20(11-7-18)30-22-13-16(14-31)3-12-21(22)28-25(30)29-24(33)17-4-8-19(26)9-5-17/h3-5,8-9,12-13,15,18,20,31H,6-7,10-11,14H2,1-2H3,(H,27,32)(H,28,29,33).
What are the key properties of 4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-(hydroxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 452.53 g/mol, XLogP of 4.18, 6 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-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56650025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).