N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C30H34F3N3O4S2 — CID 146369915

IUPACN-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(C(F)(F)F)nc4)CC2)OC(C)C3)cc1
InChIInChI=1S/C30H34F3N3O4S2/c1-4-42(38,39)24-8-5-21(6-9-24)17-35-28(37)25-16-23-15-19(2)40-29(27(23)41-25)11-13-36(14-12-29)20(3)22-7-10-26(34-18-22)30(31,32)33/h5-10,16,18-20H,4,11-15,17H2,1-3H3,(H,35,37)
InChIKeyKLMRJTKBISWBLP-UHFFFAOYSA-N
MW621.75 g/mol
LogP5.90
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 146369915) has the molecular formula C30H34F3N3O4S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID146369915
Molecular FormulaC30H34F3N3O4S2
Molecular Weight621.75 g/mol
Exact Mass621.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(C(F)(F)F)nc4)CC2)OC(C)C3)cc1
InChIInChI=1S/C30H34F3N3O4S2/c1-4-42(38,39)24-8-5-21(6-9-24)17-35-28(37)25-16-23-15-19(2)40-29(27(23)41-25)11-13-36(14-12-29)20(3)22-7-10-26(34-18-22)30(31,32)33/h5-10,16,18-20H,4,11-15,17H2,1-3H3,(H,35,37)
InChIKeyKLMRJTKBISWBLP-UHFFFAOYSA-N
XLogP5.90
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 146369915) is N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(C(F)(F)F)nc4)CC2)OC(C)C3)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is KLMRJTKBISWBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S2/c1-4-42(38,39)24-8-5-21(6-9-24)17-35-28(37)25-16-23-15-19(2)40-29(27(23)41-25)11-13-36(14-12-29)20(3)22-7-10-26(34-18-22)30(31,32)33/h5-10,16,18-20H,4,11-15,17H2,1-3H3,(H,35,37).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 621.75 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 146369915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).