3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide

C25H26N4O3 — CID 155515512

IUPAC3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide
SMILESCc1cnn(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cccc(C(N)=O)c3)cc2)c1
InChIInChI=1S/C25H26N4O3/c1-16-14-27-29(15-16)20-11-9-17(10-12-20)23(30)21-7-2-3-8-22(21)25(32)28-19-6-4-5-18(13-19)24(26)31/h4-6,9-15,21-22H,2-3,7-8H2,1H3,(H2,26,31)(H,28,32)/t21-,22-/m1/s1
InChIKeyPAWRIPYNECDBNA-FGZHOGPDSA-N
MW430.51 g/mol
LogP3.91
Rot. Bonds6

About 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide

3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide (PubChem CID 155515512) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide
PubChem CID155515512
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide
SMILESCc1cnn(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cccc(C(N)=O)c3)cc2)c1
InChIInChI=1S/C25H26N4O3/c1-16-14-27-29(15-16)20-11-9-17(10-12-20)23(30)21-7-2-3-8-22(21)25(32)28-19-6-4-5-18(13-19)24(26)31/h4-6,9-15,21-22H,2-3,7-8H2,1H3,(H2,26,31)(H,28,32)/t21-,22-/m1/s1
InChIKeyPAWRIPYNECDBNA-FGZHOGPDSA-N
XLogP3.91
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide?
The IUPAC name of 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide (CID 155515512) is 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide.
What is the SMILES notation for 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide?
The canonical SMILES for 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide is Cc1cnn(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cccc(C(N)=O)c3)cc2)c1.
What is the InChIKey of 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide?
The InChIKey is PAWRIPYNECDBNA-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-14-27-29(15-16)20-11-9-17(10-12-20)23(30)21-7-2-3-8-22(21)25(32)28-19-6-4-5-18(13-19)24(26)31/h4-6,9-15,21-22H,2-3,7-8H2,1H3,(H2,26,31)(H,28,32)/t21-,22-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide?
3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide has a molecular weight of 430.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-[4-(4-methylpyrazol-1-yl)benzoyl]cyclohexanecarbonyl]amino]benzamide is sourced from PubChem (CID 155515512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).