N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide

C28H38N4O2 — CID 171682840

IUPACN-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide
SMILESCC(C)n1nccc1C(=O)N1CC2(CCCC2CC(=O)Nc2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C28H38N4O2/c1-20(2)32-25(14-16-29-32)27(34)31-18-28(19-31)15-6-9-23(28)17-26(33)30-24-12-10-22(11-13-24)21-7-4-3-5-8-21/h10-14,16,20-21,23H,3-9,15,17-19H2,1-2H3,(H,30,33)
InChIKeyKMGCMWOEIRJZGV-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.78
Rot. Bonds6

About N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide

N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide (PubChem CID 171682840) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide
PubChem CID171682840
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC NameN-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide
SMILESCC(C)n1nccc1C(=O)N1CC2(CCCC2CC(=O)Nc2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C28H38N4O2/c1-20(2)32-25(14-16-29-32)27(34)31-18-28(19-31)15-6-9-23(28)17-26(33)30-24-12-10-22(11-13-24)21-7-4-3-5-8-21/h10-14,16,20-21,23H,3-9,15,17-19H2,1-2H3,(H,30,33)
InChIKeyKMGCMWOEIRJZGV-UHFFFAOYSA-N
XLogP5.78
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide?
The IUPAC name of N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide (CID 171682840) is N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide is CC(C)n1nccc1C(=O)N1CC2(CCCC2CC(=O)Nc2ccc(C3CCCCC3)cc2)C1.
What is the InChIKey of N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide?
The InChIKey is KMGCMWOEIRJZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-20(2)32-25(14-16-29-32)27(34)31-18-28(19-31)15-6-9-23(28)17-26(33)30-24-12-10-22(11-13-24)21-7-4-3-5-8-21/h10-14,16,20-21,23H,3-9,15,17-19H2,1-2H3,(H,30,33).
What are the key properties of N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide?
N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide has a molecular weight of 462.64 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2-[2-(2-propan-2-ylpyrazole-3-carbonyl)-2-azaspiro[3.4]octan-5-yl]acetamide is sourced from PubChem (CID 171682840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).