N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide

C26H31ClN4O2 — CID 10917636

IUPACN-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(CCC(C(C)(C)C)CC2)N1NC(=O)c1ccccc1
InChIInChI=1S/C26H31ClN4O2/c1-18(32)23-28-30(22-12-10-21(27)11-13-22)26(16-14-20(15-17-26)25(2,3)4)31(23)29-24(33)19-8-6-5-7-9-19/h5-13,20H,14-17H2,1-4H3,(H,29,33)
InChIKeyYRBKICQNFAMAFC-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.64
Rot. Bonds4

About N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide

N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide (PubChem CID 10917636) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide
PubChem CID10917636
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC NameN-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(CCC(C(C)(C)C)CC2)N1NC(=O)c1ccccc1
InChIInChI=1S/C26H31ClN4O2/c1-18(32)23-28-30(22-12-10-21(27)11-13-22)26(16-14-20(15-17-26)25(2,3)4)31(23)29-24(33)19-8-6-5-7-9-19/h5-13,20H,14-17H2,1-4H3,(H,29,33)
InChIKeyYRBKICQNFAMAFC-UHFFFAOYSA-N
XLogP5.64
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide?
The IUPAC name of N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide (CID 10917636) is N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide.
What is the SMILES notation for N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide?
The canonical SMILES for N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide is CC(=O)C1=NN(c2ccc(Cl)cc2)C2(CCC(C(C)(C)C)CC2)N1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide?
The InChIKey is YRBKICQNFAMAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-18(32)23-28-30(22-12-10-21(27)11-13-22)26(16-14-20(15-17-26)25(2,3)4)31(23)29-24(33)19-8-6-5-7-9-19/h5-13,20H,14-17H2,1-4H3,(H,29,33).
What are the key properties of N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide?
N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide has a molecular weight of 467.01 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide is sourced from PubChem (CID 10917636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).