3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide

C23H31F3N4O3S — CID 169139919

IUPAC3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2c3sc(C(F)(F)F)c2CO)cn1
InChIInChI=1S/C23H31F3N4O3S/c1-14(21(32)27-3)10-30-12-16(9-28-30)11-29-6-5-22(8-15(29)2)19-17(4-7-33-22)18(13-31)20(34-19)23(24,25)26/h9,12,14-15,31H,4-8,10-11,13H2,1-3H3,(H,27,32)/t14?,15-,22+/m0/s1
InChIKeyGRDUCWQLLMEFNS-NALCPHKWSA-N
MW500.59 g/mol
LogP3.29
Rot. Bonds6

About 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide

3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide (PubChem CID 169139919) has the molecular formula C23H31F3N4O3S and a molecular weight of 500.59 g/mol. Its IUPAC name is 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide
PubChem CID169139919
Molecular FormulaC23H31F3N4O3S
Molecular Weight500.59 g/mol
Exact Mass500.21
IUPAC Name3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2c3sc(C(F)(F)F)c2CO)cn1
InChIInChI=1S/C23H31F3N4O3S/c1-14(21(32)27-3)10-30-12-16(9-28-30)11-29-6-5-22(8-15(29)2)19-17(4-7-33-22)18(13-31)20(34-19)23(24,25)26/h9,12,14-15,31H,4-8,10-11,13H2,1-3H3,(H,27,32)/t14?,15-,22+/m0/s1
InChIKeyGRDUCWQLLMEFNS-NALCPHKWSA-N
XLogP3.29
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide?
The IUPAC name of 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide (CID 169139919) is 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide is CNC(=O)C(C)Cn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2c3sc(C(F)(F)F)c2CO)cn1.
What is the InChIKey of 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide?
The InChIKey is GRDUCWQLLMEFNS-NALCPHKWSA-N. The full InChI is InChI=1S/C23H31F3N4O3S/c1-14(21(32)27-3)10-30-12-16(9-28-30)11-29-6-5-22(8-15(29)2)19-17(4-7-33-22)18(13-31)20(34-19)23(24,25)26/h9,12,14-15,31H,4-8,10-11,13H2,1-3H3,(H,27,32)/t14?,15-,22+/m0/s1.
What are the key properties of 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide?
3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide has a molecular weight of 500.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 169139919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).