N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide

C28H34F3N5O2S — CID 168925021

IUPACN-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(CN2CCC3(CC2)CCN(c2ncnc4cc(CC(F)(F)F)ccc24)CC3)cc1
InChIInChI=1S/C28H34F3N5O2S/c1-2-39(37,38)34-23-6-3-21(4-7-23)19-35-13-9-27(10-14-35)11-15-36(16-12-27)26-24-8-5-22(18-28(29,30)31)17-25(24)32-20-33-26/h3-8,17,20,34H,2,9-16,18-19H2,1H3
InChIKeyLSBWHDNUVPSSMJ-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.38
Rot. Bonds7

About N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide

N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 168925021) has the molecular formula C28H34F3N5O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
PubChem CID168925021
Molecular FormulaC28H34F3N5O2S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC NameN-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(CN2CCC3(CC2)CCN(c2ncnc4cc(CC(F)(F)F)ccc24)CC3)cc1
InChIInChI=1S/C28H34F3N5O2S/c1-2-39(37,38)34-23-6-3-21(4-7-23)19-35-13-9-27(10-14-35)11-15-36(16-12-27)26-24-8-5-22(18-28(29,30)31)17-25(24)32-20-33-26/h3-8,17,20,34H,2,9-16,18-19H2,1H3
InChIKeyLSBWHDNUVPSSMJ-UHFFFAOYSA-N
XLogP5.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide with MolForge

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Related Compounds

4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925017
4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925044
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168924986
N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
CID 167314600
4-[[2-[6-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzenesulfonamide
CID 134241411
4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride
CID 175892790
3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide
CID 172894939
[4-[[2-[2-(2,2,2-trifluoroethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
CID 134230041
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
CID 66968560
4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 150092643
4-[7-[(2-chloro-4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286054

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide (CID 168925021) is N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(CN2CCC3(CC2)CCN(c2ncnc4cc(CC(F)(F)F)ccc24)CC3)cc1.
What is the InChIKey of N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
The InChIKey is LSBWHDNUVPSSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2S/c1-2-39(37,38)34-23-6-3-21(4-7-23)19-35-13-9-27(10-14-35)11-15-36(16-12-27)26-24-8-5-22(18-28(29,30)31)17-25(24)32-20-33-26/h3-8,17,20,34H,2,9-16,18-19H2,1H3.
What are the key properties of N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide has a molecular weight of 561.67 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 168925021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).