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

C35H47F3N6O2S — CID 168924984

IUPACN-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CNc2ccc(CN3CCC4(CC3)CCN(c3ncnc5ccc(CC(F)(F)F)cc35)CC4)cc2)CC1
InChIInChI=1S/C35H47F3N6O2S/c1-2-47(45,46)42-30-10-3-26(4-11-30)23-39-29-8-5-27(6-9-29)24-43-17-13-34(14-18-43)15-19-44(20-16-34)33-31-21-28(22-35(36,37)38)7-12-32(31)40-25-41-33/h5-9,12,21,25-26,30,39,42H,2-4,10-11,13-20,22-24H2,1H3
InChIKeyLMJVQWZVPCLJRA-UHFFFAOYSA-N
MW672.86 g/mol
LogP6.53
Rot. Bonds10

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

N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide (PubChem CID 168924984) has the molecular formula C35H47F3N6O2S and a molecular weight of 672.86 g/mol. Its IUPAC name is N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide
PubChem CID168924984
Molecular FormulaC35H47F3N6O2S
Molecular Weight672.86 g/mol
Exact Mass672.34
IUPAC NameN-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CNc2ccc(CN3CCC4(CC3)CCN(c3ncnc5ccc(CC(F)(F)F)cc35)CC4)cc2)CC1
InChIInChI=1S/C35H47F3N6O2S/c1-2-47(45,46)42-30-10-3-26(4-11-30)23-39-29-8-5-27(6-9-29)24-43-17-13-34(14-18-43)15-19-44(20-16-34)33-31-21-28(22-35(36,37)38)7-12-32(31)40-25-41-33/h5-9,12,21,25-26,30,39,42H,2-4,10-11,13-20,22-24H2,1H3
InChIKeyLMJVQWZVPCLJRA-UHFFFAOYSA-N
XLogP6.53
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide?
The IUPAC name of N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide (CID 168924984) is N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide is CCS(=O)(=O)NC1CCC(CNc2ccc(CN3CCC4(CC3)CCN(c3ncnc5ccc(CC(F)(F)F)cc35)CC4)cc2)CC1.
What is the InChIKey of N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide?
The InChIKey is LMJVQWZVPCLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N6O2S/c1-2-47(45,46)42-30-10-3-26(4-11-30)23-39-29-8-5-27(6-9-29)24-43-17-13-34(14-18-43)15-19-44(20-16-34)33-31-21-28(22-35(36,37)38)7-12-32(31)40-25-41-33/h5-9,12,21,25-26,30,39,42H,2-4,10-11,13-20,22-24H2,1H3.
What are the key properties of N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide?
N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide has a molecular weight of 672.86 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide is sourced from PubChem (CID 168924984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).