N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide

C22H22F3N5O3 — CID 56661881

IUPACN-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)21-28-17-7-3-4-8-18(17)30(21)12-14-10-9-13(11-26-14)19(31)27-16-6-2-1-5-15(16)20(32)29-33/h3-4,7-11,15-16,33H,1-2,5-6,12H2,(H,27,31)(H,29,32)/t15-,16+/m0/s1
InChIKeyFZWNXIRLUBTKJY-JKSUJKDBSA-N
MW461.44 g/mol
LogP3.29
Rot. Bonds5

About N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide

N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 56661881) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide
PubChem CID56661881
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC NameN-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)21-28-17-7-3-4-8-18(17)30(21)12-14-10-9-13(11-26-14)19(31)27-16-6-2-1-5-15(16)20(32)29-33/h3-4,7-11,15-16,33H,1-2,5-6,12H2,(H,27,31)(H,29,32)/t15-,16+/m0/s1
InChIKeyFZWNXIRLUBTKJY-JKSUJKDBSA-N
XLogP3.29
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide (CID 56661881) is N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide is O=C(N[C@@H]1CCCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1.
What is the InChIKey of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is FZWNXIRLUBTKJY-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)21-28-17-7-3-4-8-18(17)30(21)12-14-10-9-13(11-26-14)19(31)27-16-6-2-1-5-15(16)20(32)29-33/h3-4,7-11,15-16,33H,1-2,5-6,12H2,(H,27,31)(H,29,32)/t15-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(hydroxycarbamoyl)cyclohexyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 56661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).