N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide

C29H29F3N2O3S — CID 142476616

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)CC32CCC2)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-2-38(36,37)25-11-4-20(5-12-25)17-33-27(35)21-6-13-26-22(16-21)18-34(19-28(26)14-3-15-28)24-9-7-23(8-10-24)29(30,31)32/h4-13,16H,2-3,14-15,17-19H2,1H3,(H,33,35)
InChIKeyYOEXJMMTFQMMFF-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.87
Rot. Bonds6

About N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide (PubChem CID 142476616) has the molecular formula C29H29F3N2O3S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide
PubChem CID142476616
Molecular FormulaC29H29F3N2O3S
Molecular Weight542.62 g/mol
Exact Mass542.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)CC32CCC2)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-2-38(36,37)25-11-4-20(5-12-25)17-33-27(35)21-6-13-26-22(16-21)18-34(19-28(26)14-3-15-28)24-9-7-23(8-10-24)29(30,31)32/h4-13,16H,2-3,14-15,17-19H2,1H3,(H,33,35)
InChIKeyYOEXJMMTFQMMFF-UHFFFAOYSA-N
XLogP5.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide (CID 142476616) is N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)CC32CCC2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide?
The InChIKey is YOEXJMMTFQMMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3S/c1-2-38(36,37)25-11-4-20(5-12-25)17-33-27(35)21-6-13-26-22(16-21)18-34(19-28(26)14-3-15-28)24-9-7-23(8-10-24)29(30,31)32/h4-13,16H,2-3,14-15,17-19H2,1H3,(H,33,35).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 142476616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).