N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide

C27H33F3N4O7S — CID 162559812

IUPACN-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide
SMILESCc1cc(N(CCO)C(=O)CO)ccc1/C=C/S(O)(O)N1CCC2(CC1)NC(c1cccc(OC(F)(F)F)c1)=NC2O
InChIInChI=1S/C27H33F3N4O7S/c1-18-15-21(34(12-13-35)23(37)17-36)6-5-19(18)7-14-42(39,40)33-10-8-26(9-11-33)25(38)31-24(32-26)20-3-2-4-22(16-20)41-27(28,29)30/h2-7,14-16,25,35-36,38-40H,8-13,17H2,1H3,(H,31,32)/b14-7+
InChIKeyNGXFHTBPUCRSMN-VGOFMYFVSA-N
MW614.64 g/mol
LogP3.05
Rot. Bonds9

About N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide

N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide (PubChem CID 162559812) has the molecular formula C27H33F3N4O7S and a molecular weight of 614.64 g/mol. Its IUPAC name is N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide
PubChem CID162559812
Molecular FormulaC27H33F3N4O7S
Molecular Weight614.64 g/mol
Exact Mass614.20
IUPAC NameN-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide
SMILESCc1cc(N(CCO)C(=O)CO)ccc1/C=C/S(O)(O)N1CCC2(CC1)NC(c1cccc(OC(F)(F)F)c1)=NC2O
InChIInChI=1S/C27H33F3N4O7S/c1-18-15-21(34(12-13-35)23(37)17-36)6-5-19(18)7-14-42(39,40)33-10-8-26(9-11-33)25(38)31-24(32-26)20-3-2-4-22(16-20)41-27(28,29)30/h2-7,14-16,25,35-36,38-40H,8-13,17H2,1H3,(H,31,32)/b14-7+
InChIKeyNGXFHTBPUCRSMN-VGOFMYFVSA-N
XLogP3.05
TPSA158.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide (CID 162559812) is N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide is Cc1cc(N(CCO)C(=O)CO)ccc1/C=C/S(O)(O)N1CCC2(CC1)NC(c1cccc(OC(F)(F)F)c1)=NC2O.
What is the InChIKey of N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide?
The InChIKey is NGXFHTBPUCRSMN-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H33F3N4O7S/c1-18-15-21(34(12-13-35)23(37)17-36)6-5-19(18)7-14-42(39,40)33-10-8-26(9-11-33)25(38)31-24(32-26)20-3-2-4-22(16-20)41-27(28,29)30/h2-7,14-16,25,35-36,38-40H,8-13,17H2,1H3,(H,31,32)/b14-7+.
What are the key properties of N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide?
N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide has a molecular weight of 614.64 g/mol, XLogP of 3.05, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[dihydroxy-[4-hydroxy-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-λ4-sulfanyl]ethenyl]-3-methylphenyl]-2-hydroxy-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 162559812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).