N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide

C29H30F2N2O3 — CID 133134966

IUPACN-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H]1c2ccccc2C2(CCN(Cc3cc(F)ccc3F)CC2)[C@@H]1OC
InChIInChI=1S/C29H30F2N2O3/c1-35-25-10-6-4-8-22(25)28(34)32-26-21-7-3-5-9-23(21)29(27(26)36-2)13-15-33(16-14-29)18-19-17-20(30)11-12-24(19)31/h3-12,17,26-27H,13-16,18H2,1-2H3,(H,32,34)/t26-,27+/m0/s1
InChIKeyJVMRLMTXGLHJPF-RRPNLBNLSA-N
MW492.57 g/mol
LogP5.01
Rot. Bonds6

About N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide

N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide (PubChem CID 133134966) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
PubChem CID133134966
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC NameN-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H]1c2ccccc2C2(CCN(Cc3cc(F)ccc3F)CC2)[C@@H]1OC
InChIInChI=1S/C29H30F2N2O3/c1-35-25-10-6-4-8-22(25)28(34)32-26-21-7-3-5-9-23(21)29(27(26)36-2)13-15-33(16-14-29)18-19-17-20(30)11-12-24(19)31/h3-12,17,26-27H,13-16,18H2,1-2H3,(H,32,34)/t26-,27+/m0/s1
InChIKeyJVMRLMTXGLHJPF-RRPNLBNLSA-N
XLogP5.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?
The IUPAC name of N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide (CID 133134966) is N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@H]1c2ccccc2C2(CCN(Cc3cc(F)ccc3F)CC2)[C@@H]1OC.
What is the InChIKey of N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?
The InChIKey is JVMRLMTXGLHJPF-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H30F2N2O3/c1-35-25-10-6-4-8-22(25)28(34)32-26-21-7-3-5-9-23(21)29(27(26)36-2)13-15-33(16-14-29)18-19-17-20(30)11-12-24(19)31/h3-12,17,26-27H,13-16,18H2,1-2H3,(H,32,34)/t26-,27+/m0/s1.
What are the key properties of N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?
N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide has a molecular weight of 492.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 133134966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).