4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine

C22H21F3N4O2S — CID 141097407

IUPAC4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine
SMILESNc1cccc2c(CN3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)CC34CC4)ccnc12
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)32(30,31)17-6-4-16(5-7-17)28-13-21(9-10-21)29(14-28)12-15-8-11-27-20-18(15)2-1-3-19(20)26/h1-8,11H,9-10,12-14,26H2
InChIKeyBFUJULUGRAWTDI-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.92
Rot. Bonds4

About 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine

4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine (PubChem CID 141097407) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine.

Molecular Properties

Compound Name4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine
PubChem CID141097407
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine
SMILESNc1cccc2c(CN3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)CC34CC4)ccnc12
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)32(30,31)17-6-4-16(5-7-17)28-13-21(9-10-21)29(14-28)12-15-8-11-27-20-18(15)2-1-3-19(20)26/h1-8,11H,9-10,12-14,26H2
InChIKeyBFUJULUGRAWTDI-UHFFFAOYSA-N
XLogP3.92
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
CID 141097567
8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
CID 141097236
4-(8-aminoquinolin-4-yl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151285669
4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 68763891
4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]-N-propan-2-ylpyridin-3-amine
CID 141097173
4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 10031305
1-[[8-(dimethylamino)quinolin-4-yl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
CID 91432835
[4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]-2-pyridinyl]methanol
CID 141097286
2-(8-aminoquinolin-4-yl)acetaldehyde
CID 174157717
N-phenyl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-3-amine
CID 141097721
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-4-sulfanylidene-5-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-2-one
CID 118916769
1-[(8-aminoquinolin-4-yl)methyl]-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)imidazolidine-2,4-dione
CID 87952638

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine?
The IUPAC name of 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine (CID 141097407) is 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine.
What is the SMILES notation for 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine?
The canonical SMILES for 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine is Nc1cccc2c(CN3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)CC34CC4)ccnc12.
What is the InChIKey of 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine?
The InChIKey is BFUJULUGRAWTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c23-22(24,25)32(30,31)17-6-4-16(5-7-17)28-13-21(9-10-21)29(14-28)12-15-8-11-27-20-18(15)2-1-3-19(20)26/h1-8,11H,9-10,12-14,26H2.
What are the key properties of 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine?
4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine has a molecular weight of 462.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinolin-8-amine is sourced from PubChem (CID 141097407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).