8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid

C22H21ClF3N3O4 — CID 53470052

IUPAC8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C20H20ClN3O2.C2HF3O2/c21-16-8-6-15(7-9-16)18(25)23-12-10-20(11-13-23)19(26)22-14-24(20)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9H,10-14H2,(H,22,26);(H,6,7)
InChIKeyYPBYTCBCTUJARQ-UHFFFAOYSA-N
MW483.87 g/mol
LogP3.54
Rot. Bonds2

About 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid

8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 53470052) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid
PubChem CID53470052
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC Name8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C20H20ClN3O2.C2HF3O2/c21-16-8-6-15(7-9-16)18(25)23-12-10-20(11-13-23)19(26)22-14-24(20)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9H,10-14H2,(H,22,26);(H,6,7)
InChIKeyYPBYTCBCTUJARQ-UHFFFAOYSA-N
XLogP3.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(naphthalene-2-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10156925
1-phenyl-8-[4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 3510475
8-(1H-indole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 11682270
8-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 134788120
N-(4-chlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 25038993
N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46939578
8-(2,2-diphenylacetyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 141234209
(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid
CID 45109158
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
1-phenyl-8-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 123222639
2-[8-(4-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3936917
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid (CID 53470052) is 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YPBYTCBCTUJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.C2HF3O2/c21-16-8-6-15(7-9-16)18(25)23-12-10-20(11-13-23)19(26)22-14-24(20)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9H,10-14H2,(H,22,26);(H,6,7).
What are the key properties of 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid?
8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 483.87 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53470052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).