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

C28H34F3N5O2S — CID 168925029

IUPACN-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCC3(CC2)CCN(c2ncnc4ccc(CC(F)(F)F)cc24)CC3)c1
InChIInChI=1S/C28H34F3N5O2S/c1-2-39(37,38)34-23-5-3-4-22(16-23)19-35-12-8-27(9-13-35)10-14-36(15-11-27)26-24-17-21(18-28(29,30)31)6-7-25(24)32-20-33-26/h3-7,16-17,20,34H,2,8-15,18-19H2,1H3
InChIKeyQLTXRCZQXUXWGH-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.38
Rot. Bonds7

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

N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 168925029) has the molecular formula C28H34F3N5O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
PubChem CID168925029
Molecular FormulaC28H34F3N5O2S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC NameN-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCC3(CC2)CCN(c2ncnc4ccc(CC(F)(F)F)cc24)CC3)c1
InChIInChI=1S/C28H34F3N5O2S/c1-2-39(37,38)34-23-5-3-4-22(16-23)19-35-12-8-27(9-13-35)10-14-36(15-11-27)26-24-17-21(18-28(29,30)31)6-7-25(24)32-20-33-26/h3-7,16-17,20,34H,2,8-15,18-19H2,1H3
InChIKeyQLTXRCZQXUXWGH-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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide (CID 168925029) is N-[3-[[3-[6-(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-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(CN2CCC3(CC2)CCN(c2ncnc4ccc(CC(F)(F)F)cc24)CC3)c1.
What is the InChIKey of N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
The InChIKey is QLTXRCZQXUXWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2S/c1-2-39(37,38)34-23-5-3-4-22(16-23)19-35-12-8-27(9-13-35)10-14-36(15-11-27)26-24-17-21(18-28(29,30)31)6-7-25(24)32-20-33-26/h3-7,16-17,20,34H,2,8-15,18-19H2,1H3.
What are the key properties of N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide?
N-[3-[[3-[6-(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-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 168925029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).