N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

C22H22ClFN4O2 — CID 20962287

IUPACN-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C22H22ClFN4O2/c1-14-17(23)3-2-4-18(14)25-19(29)13-28-11-9-22(10-12-28)26-20(21(30)27-22)15-5-7-16(24)8-6-15/h2-8H,9-13H2,1H3,(H,25,29)(H,27,30)
InChIKeyNUAFYPPKMJKOLQ-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.14
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (PubChem CID 20962287) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
PubChem CID20962287
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C22H22ClFN4O2/c1-14-17(23)3-2-4-18(14)25-19(29)13-28-11-9-22(10-12-28)26-20(21(30)27-22)15-5-7-16(24)8-6-15/h2-8H,9-13H2,1H3,(H,25,29)(H,27,30)
InChIKeyNUAFYPPKMJKOLQ-UHFFFAOYSA-N
XLogP3.14
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide
CID 53029408
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962269
N-(2-methylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962188
N-(4-fluorophenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962406
N-(2-ethylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962167
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962233
2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 20962279
2-[3-(4-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methoxyphenyl)acetamide
CID 20962326
2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20962211
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962255
N-(3,5-dimethylphenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029473
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (CID 20962287) is N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is Cc1c(Cl)cccc1NC(=O)CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The InChIKey is NUAFYPPKMJKOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-14-17(23)3-2-4-18(14)25-19(29)13-28-11-9-22(10-12-28)26-20(21(30)27-22)15-5-7-16(24)8-6-15/h2-8H,9-13H2,1H3,(H,25,29)(H,27,30).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide has a molecular weight of 428.90 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is sourced from PubChem (CID 20962287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).