N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide

C28H40F3N5O2S — CID 168925043

IUPACN-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CN2CCC3(CC2)CCN(c2ncnc4ccc(CC(F)(F)F)cc24)CC3)CC1
InChIInChI=1S/C28H40F3N5O2S/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)26-24-17-22(18-28(29,30)31)5-8-25(24)32-20-33-26/h5,8,17,20-21,23,34H,2-4,6-7,9-16,18-19H2,1H3
InChIKeyRXXYDSLCQGRDOI-UHFFFAOYSA-N
MW567.72 g/mol
LogP4.92
Rot. Bonds7

About N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide

N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide (PubChem CID 168925043) has the molecular formula C28H40F3N5O2S and a molecular weight of 567.72 g/mol. Its IUPAC name is N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide
PubChem CID168925043
Molecular FormulaC28H40F3N5O2S
Molecular Weight567.72 g/mol
Exact Mass567.29
IUPAC NameN-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CN2CCC3(CC2)CCN(c2ncnc4ccc(CC(F)(F)F)cc24)CC3)CC1
InChIInChI=1S/C28H40F3N5O2S/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)26-24-17-22(18-28(29,30)31)5-8-25(24)32-20-33-26/h5,8,17,20-21,23,34H,2-4,6-7,9-16,18-19H2,1H3
InChIKeyRXXYDSLCQGRDOI-UHFFFAOYSA-N
XLogP4.92
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide?
The IUPAC name of N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide (CID 168925043) is N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide is CCS(=O)(=O)NC1CCC(CN2CCC3(CC2)CCN(c2ncnc4ccc(CC(F)(F)F)cc24)CC3)CC1.
What is the InChIKey of N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide?
The InChIKey is RXXYDSLCQGRDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O2S/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)26-24-17-22(18-28(29,30)31)5-8-25(24)32-20-33-26/h5,8,17,20-21,23,34H,2-4,6-7,9-16,18-19H2,1H3.
What are the key properties of N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide?
N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide has a molecular weight of 567.72 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide is sourced from PubChem (CID 168925043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).