trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide

C24H26N4O2 — CID 155552934

IUPACtrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H26N4O2/c1-16-22(15-28(2)27-16)26-24(30)20-8-4-3-7-19(20)23(29)18-12-10-17(11-13-18)21-9-5-6-14-25-21/h5-6,9-15,19-20H,3-4,7-8H2,1-2H3,(H,26,30)/t19-,20-/m1/s1
InChIKeyKVGHUYNUEYDBNL-WOJBJXKFSA-N
MW402.50 g/mol
LogP4.42
Rot. Bonds5

About trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide (PubChem CID 155552934) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide
PubChem CID155552934
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H26N4O2/c1-16-22(15-28(2)27-16)26-24(30)20-8-4-3-7-19(20)23(29)18-12-10-17(11-13-18)21-9-5-6-14-25-21/h5-6,9-15,19-20H,3-4,7-8H2,1-2H3,(H,26,30)/t19-,20-/m1/s1
InChIKeyKVGHUYNUEYDBNL-WOJBJXKFSA-N
XLogP4.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide (CID 155552934) is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide is Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide?
The InChIKey is KVGHUYNUEYDBNL-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-22(15-28(2)27-16)26-24(30)20-8-4-3-7-19(20)23(29)18-12-10-17(11-13-18)21-9-5-6-14-25-21/h5-6,9-15,19-20H,3-4,7-8H2,1-2H3,(H,26,30)/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 155552934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).