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

C29H28F2N2O3 — CID 52934924

IUPACN-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OC(=O)c2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C29H28F2N2O3/c1-17-13-20(22-6-4-3-5-19(22)9-11-33-18(2)34)7-8-21(17)25-16-32-12-10-29(25)24-15-27(31)26(30)14-23(24)28(35)36-29/h3-8,13-15,25,32H,9-12,16H2,1-2H3,(H,33,34)/t25-,29+/m1/s1
InChIKeyFIFCWVYDHYLFKR-IRPSRAIASA-N
MW490.55 g/mol
LogP4.76
Rot. Bonds5

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

N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide (PubChem CID 52934924) has the molecular formula C29H28F2N2O3 and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
PubChem CID52934924
Molecular FormulaC29H28F2N2O3
Molecular Weight490.55 g/mol
Exact Mass490.21
IUPAC NameN-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OC(=O)c2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C29H28F2N2O3/c1-17-13-20(22-6-4-3-5-19(22)9-11-33-18(2)34)7-8-21(17)25-16-32-12-10-29(25)24-15-27(31)26(30)14-23(24)28(35)36-29/h3-8,13-15,25,32H,9-12,16H2,1-2H3,(H,33,34)/t25-,29+/m1/s1
InChIKeyFIFCWVYDHYLFKR-IRPSRAIASA-N
XLogP4.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide (CID 52934924) is N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OC(=O)c2cc(F)c(F)cc23)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
The InChIKey is FIFCWVYDHYLFKR-IRPSRAIASA-N. The full InChI is InChI=1S/C29H28F2N2O3/c1-17-13-20(22-6-4-3-5-19(22)9-11-33-18(2)34)7-8-21(17)25-16-32-12-10-29(25)24-15-27(31)26(30)14-23(24)28(35)36-29/h3-8,13-15,25,32H,9-12,16H2,1-2H3,(H,33,34)/t25-,29+/m1/s1.
What are the key properties of N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide?
N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide has a molecular weight of 490.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 52934924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).