trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide

C24H26N4O2 — CID 155540219

IUPACtrans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccn1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C24H26N4O2/c29-23(18-10-8-17(9-11-18)22-13-16-27-28-22)20-6-1-2-7-21(20)24(30)26-15-12-19-5-3-4-14-25-19/h3-5,8-11,13-14,16,20-21H,1-2,6-7,12,15H2,(H,26,30)(H,27,28)/t20-,21-/m1/s1
InChIKeyCJHPFFSSMGEXHF-NHCUHLMSSA-N
MW402.50 g/mol
LogP3.82
Rot. Bonds7

About trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide

trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide (PubChem CID 155540219) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
PubChem CID155540219
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Nametrans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccn1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C24H26N4O2/c29-23(18-10-8-17(9-11-18)22-13-16-27-28-22)20-6-1-2-7-21(20)24(30)26-15-12-19-5-3-4-14-25-19/h3-5,8-11,13-14,16,20-21H,1-2,6-7,12,15H2,(H,26,30)(H,27,28)/t20-,21-/m1/s1
InChIKeyCJHPFFSSMGEXHF-NHCUHLMSSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide (CID 155540219) is trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide is O=C(NCCc1ccccn1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide?
The InChIKey is CJHPFFSSMGEXHF-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-23(18-10-8-17(9-11-18)22-13-16-27-28-22)20-6-1-2-7-21(20)24(30)26-15-12-19-5-3-4-14-25-19/h3-5,8-11,13-14,16,20-21H,1-2,6-7,12,15H2,(H,26,30)(H,27,28)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 155540219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).