N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C29H30F4N2O4S2 — CID 146345957

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(F)c(C(F)(F)F)c4)CC2)OCC3)cc1
InChIInChI=1S/C29H30F4N2O4S2/c1-2-41(37,38)22-6-3-19(4-7-22)17-34-27(36)25-16-21-9-14-39-28(26(21)40-25)10-12-35(13-11-28)18-20-5-8-24(30)23(15-20)29(31,32)33/h3-8,15-16H,2,9-14,17-18H2,1H3,(H,34,36)
InChIKeyNMUVQVBIQUQHHL-UHFFFAOYSA-N
MW610.70 g/mol
LogP5.69
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 146345957) has the molecular formula C29H30F4N2O4S2 and a molecular weight of 610.70 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID146345957
Molecular FormulaC29H30F4N2O4S2
Molecular Weight610.70 g/mol
Exact Mass610.16
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(F)c(C(F)(F)F)c4)CC2)OCC3)cc1
InChIInChI=1S/C29H30F4N2O4S2/c1-2-41(37,38)22-6-3-19(4-7-22)17-34-27(36)25-16-21-9-14-39-28(26(21)40-25)10-12-35(13-11-28)18-20-5-8-24(30)23(15-20)29(31,32)33/h3-8,15-16H,2,9-14,17-18H2,1H3,(H,34,36)
InChIKeyNMUVQVBIQUQHHL-UHFFFAOYSA-N
XLogP5.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 146345957) is N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(F)c(C(F)(F)F)c4)CC2)OCC3)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is NMUVQVBIQUQHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O4S2/c1-2-41(37,38)22-6-3-19(4-7-22)17-34-27(36)25-16-21-9-14-39-28(26(21)40-25)10-12-35(13-11-28)18-20-5-8-24(30)23(15-20)29(31,32)33/h3-8,15-16H,2,9-14,17-18H2,1H3,(H,34,36).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 610.70 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 146345957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).