N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide

C30H32F2N2O2 — CID 52934923

IUPACN-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide
SMILESCC(=O)NCCc1cccc(C)c1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C30H32F2N2O2/c1-18-5-4-6-21(9-11-34-20(3)35)29(18)22-7-8-24(19(2)13-22)26-16-33-12-10-30(26)25-15-28(32)27(31)14-23(25)17-36-30/h4-8,13-15,26,33H,9-12,16-17H2,1-3H3,(H,34,35)/t26-,30+/m1/s1
InChIKeyXOWZSOIOCPGEFZ-VIZCGCQYSA-N
MW490.59 g/mol
LogP5.43
Rot. Bonds5

About N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide

N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide (PubChem CID 52934923) has the molecular formula C30H32F2N2O2 and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide
PubChem CID52934923
Molecular FormulaC30H32F2N2O2
Molecular Weight490.59 g/mol
Exact Mass490.24
IUPAC NameN-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide
SMILESCC(=O)NCCc1cccc(C)c1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C30H32F2N2O2/c1-18-5-4-6-21(9-11-34-20(3)35)29(18)22-7-8-24(19(2)13-22)26-16-33-12-10-30(26)25-15-28(32)27(31)14-23(25)17-36-30/h4-8,13-15,26,33H,9-12,16-17H2,1-3H3,(H,34,35)/t26-,30+/m1/s1
InChIKeyXOWZSOIOCPGEFZ-VIZCGCQYSA-N
XLogP5.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide (CID 52934923) is N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide is CC(=O)NCCc1cccc(C)c1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide?
The InChIKey is XOWZSOIOCPGEFZ-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H32F2N2O2/c1-18-5-4-6-21(9-11-34-20(3)35)29(18)22-7-8-24(19(2)13-22)26-16-33-12-10-30(26)25-15-28(32)27(31)14-23(25)17-36-30/h4-8,13-15,26,33H,9-12,16-17H2,1-3H3,(H,34,35)/t26-,30+/m1/s1.
What are the key properties of N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide?
N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide has a molecular weight of 490.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]-3-methylphenyl]ethyl]acetamide is sourced from PubChem (CID 52934923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).