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

C29H30F2N2O2 — CID 52934690

IUPACN-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C29H30F2N2O2/c1-18-13-21(24-6-4-3-5-20(24)9-11-33-19(2)34)7-8-23(18)26-16-32-12-10-29(26)25-15-28(31)27(30)14-22(25)17-35-29/h3-8,13-15,26,32H,9-12,16-17H2,1-2H3,(H,33,34)/t26-,29+/m1/s1
InChIKeyKXYKMUNCCMRISX-UHSQPCAPSA-N
MW476.57 g/mol
LogP5.12
Rot. Bonds5

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

N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide (PubChem CID 52934690) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 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]phenyl]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]phenyl]ethyl]acetamide
PubChem CID52934690
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC NameN-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C29H30F2N2O2/c1-18-13-21(24-6-4-3-5-20(24)9-11-33-19(2)34)7-8-23(18)26-16-32-12-10-29(26)25-15-28(31)27(30)14-22(25)17-35-29/h3-8,13-15,26,32H,9-12,16-17H2,1-2H3,(H,33,34)/t26-,29+/m1/s1
InChIKeyKXYKMUNCCMRISX-UHSQPCAPSA-N
XLogP5.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide
CID 123465404
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
CID 173012186
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932233
N-[2-[2-[4-acetyl-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932235
N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide
CID 46932800
N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
CID 66724229
N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 75603419
N-cyclopropyl-5,6-difluoro-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 75603622
N-[2-[2-[3-[4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]-5-fluorophenyl]ethyl]acetamide
CID 91167678
(3'S)-N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 51037696
N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 123608492
N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 90860696

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]phenyl]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]phenyl]ethyl]acetamide (CID 52934690) is N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]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]phenyl]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]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-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]phenyl]ethyl]acetamide?
The InChIKey is KXYKMUNCCMRISX-UHSQPCAPSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-18-13-21(24-6-4-3-5-20(24)9-11-33-19(2)34)7-8-23(18)26-16-32-12-10-29(26)25-15-28(31)27(30)14-22(25)17-35-29/h3-8,13-15,26,32H,9-12,16-17H2,1-2H3,(H,33,34)/t26-,29+/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]phenyl]ethyl]acetamide?
N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide has a molecular weight of 476.57 g/mol, XLogP of 5.12, 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]phenyl]ethyl]acetamide is sourced from PubChem (CID 52934690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).