trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide

C23H26N4O2 — CID 155544125

IUPACtrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C23H26N4O2/c1-15-21(14-27(2)26-15)25-23(29)19-7-4-3-6-18(19)22(28)17-11-9-16(10-12-17)20-8-5-13-24-20/h5,8-14,18-19,24H,3-4,6-7H2,1-2H3,(H,25,29)/t18-,19-/m1/s1
InChIKeyADUIVTWDTGQPAI-RTBURBONSA-N
MW390.49 g/mol
LogP4.35
Rot. Bonds5

About trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155544125) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155544125
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C23H26N4O2/c1-15-21(14-27(2)26-15)25-23(29)19-7-4-3-6-18(19)22(28)17-11-9-16(10-12-17)20-8-5-13-24-20/h5,8-14,18-19,24H,3-4,6-7H2,1-2H3,(H,25,29)/t18-,19-/m1/s1
InChIKeyADUIVTWDTGQPAI-RTBURBONSA-N
XLogP4.35
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide (CID 155544125) is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide is Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccc[nH]2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is ADUIVTWDTGQPAI-RTBURBONSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-15-21(14-27(2)26-15)25-23(29)19-7-4-3-6-18(19)22(28)17-11-9-16(10-12-17)20-8-5-13-24-20/h5,8-14,18-19,24H,3-4,6-7H2,1-2H3,(H,25,29)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(1H-pyrrol-2-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).