N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide

C26H25F3N2O2S — CID 42448959

IUPACN-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide
SMILESCO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1c(F)ccc(F)c1F)CC2
InChIInChI=1S/C26H25F3N2O2S/c1-33-24-23(30-25(32)21-7-4-14-34-21)16-5-2-3-6-18(16)26(24)10-12-31(13-11-26)15-17-19(27)8-9-20(28)22(17)29/h2-9,14,23-24H,10-13,15H2,1H3,(H,30,32)/t23-,24+/m1/s1
InChIKeySAKGODNYPHILFS-RPWUZVMVSA-N
MW486.56 g/mol
LogP5.20
Rot. Bonds5

About N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide

N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide (PubChem CID 42448959) has the molecular formula C26H25F3N2O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide
PubChem CID42448959
Molecular FormulaC26H25F3N2O2S
Molecular Weight486.56 g/mol
Exact Mass486.16
IUPAC NameN-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide
SMILESCO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1c(F)ccc(F)c1F)CC2
InChIInChI=1S/C26H25F3N2O2S/c1-33-24-23(30-25(32)21-7-4-14-34-21)16-5-2-3-6-18(16)26(24)10-12-31(13-11-26)15-17-19(27)8-9-20(28)22(17)29/h2-9,14,23-24H,10-13,15H2,1H3,(H,30,32)/t23-,24+/m1/s1
InChIKeySAKGODNYPHILFS-RPWUZVMVSA-N
XLogP5.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide (CID 42448959) is N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide is CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1c(F)ccc(F)c1F)CC2.
What is the InChIKey of N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide?
The InChIKey is SAKGODNYPHILFS-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25F3N2O2S/c1-33-24-23(30-25(32)21-7-4-14-34-21)16-5-2-3-6-18(16)26(24)10-12-31(13-11-26)15-17-19(27)8-9-20(28)22(17)29/h2-9,14,23-24H,10-13,15H2,1H3,(H,30,32)/t23-,24+/m1/s1.
What are the key properties of N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide?
N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42448959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).