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

C28H27F3N2O3S — CID 142476611

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ccccc2C(F)(F)F)CC32CC2)cc1
InChIInChI=1S/C28H27F3N2O3S/c1-2-37(35,36)22-10-7-19(8-11-22)16-32-26(34)20-9-12-23-21(15-20)17-33(18-27(23)13-14-27)25-6-4-3-5-24(25)28(29,30)31/h3-12,15H,2,13-14,16-18H2,1H3,(H,32,34)
InChIKeyBDFADMDBKANDSE-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.48
Rot. Bonds6

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

N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide (PubChem CID 142476611) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
PubChem CID142476611
Molecular FormulaC28H27F3N2O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ccccc2C(F)(F)F)CC32CC2)cc1
InChIInChI=1S/C28H27F3N2O3S/c1-2-37(35,36)22-10-7-19(8-11-22)16-32-26(34)20-9-12-23-21(15-20)17-33(18-27(23)13-14-27)25-6-4-3-5-24(25)28(29,30)31/h3-12,15H,2,13-14,16-18H2,1H3,(H,32,34)
InChIKeyBDFADMDBKANDSE-UHFFFAOYSA-N
XLogP5.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.48
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-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide (CID 142476611) is N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ccccc2C(F)(F)F)CC32CC2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The InChIKey is BDFADMDBKANDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3S/c1-2-37(35,36)22-10-7-19(8-11-22)16-32-26(34)20-9-12-23-21(15-20)17-33(18-27(23)13-14-27)25-6-4-3-5-24(25)28(29,30)31/h3-12,15H,2,13-14,16-18H2,1H3,(H,32,34).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 5.48, 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-[2-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 142476611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).