1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde

C22H24F3NO4S — CID 169137732

IUPAC1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde
SMILESCOc1ccc(CN2CCC3(CC2)OCCc2c3sc(C(F)(F)F)c2C=O)c(OC)c1
InChIInChI=1S/C22H24F3NO4S/c1-28-15-4-3-14(18(11-15)29-2)12-26-8-6-21(7-9-26)19-16(5-10-30-21)17(13-27)20(31-19)22(23,24)25/h3-4,11,13H,5-10,12H2,1-2H3
InChIKeyKLBCNPMTVNSDCE-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.66
Rot. Bonds5

About 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde

1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde (PubChem CID 169137732) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde.

Molecular Properties

Compound Name1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde
PubChem CID169137732
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde
SMILESCOc1ccc(CN2CCC3(CC2)OCCc2c3sc(C(F)(F)F)c2C=O)c(OC)c1
InChIInChI=1S/C22H24F3NO4S/c1-28-15-4-3-14(18(11-15)29-2)12-26-8-6-21(7-9-26)19-16(5-10-30-21)17(13-27)20(31-19)22(23,24)25/h3-4,11,13H,5-10,12H2,1-2H3
InChIKeyKLBCNPMTVNSDCE-UHFFFAOYSA-N
XLogP4.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 174057609
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
CID 123741698
1'-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 154862464
5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde
CID 86591039
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
methanol;3-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 143409868
[1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781034
N-[[(2R)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 92988860
1'-[(2,4-dimethoxyphenyl)methyl]spiro[indene-1,4'-piperidine]
CID 40554527
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 791234

Frequently Asked Questions

What is the IUPAC name of 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde?
The IUPAC name of 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde (CID 169137732) is 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde.
What is the SMILES notation for 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde?
The canonical SMILES for 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde is COc1ccc(CN2CCC3(CC2)OCCc2c3sc(C(F)(F)F)c2C=O)c(OC)c1.
What is the InChIKey of 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde?
The InChIKey is KLBCNPMTVNSDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-28-15-4-3-14(18(11-15)29-2)12-26-8-6-21(7-9-26)19-16(5-10-30-21)17(13-27)20(31-19)22(23,24)25/h3-4,11,13H,5-10,12H2,1-2H3.
What are the key properties of 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde?
1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde has a molecular weight of 455.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde is sourced from PubChem (CID 169137732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).