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

C29H30F2N2O3 — CID 123465404

IUPACN-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc(C2CNCCC23OC(O)c2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C29H30F2N2O3/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/h3-8,13-15,25,28,32,35H,9-12,16H2,1-2H3,(H,33,34)
InChIKeyHQWATHZUPSVOER-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.61
Rot. Bonds5

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

N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide (PubChem CID 123465404) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide
PubChem CID123465404
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC NameN-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc(C2CNCCC23OC(O)c2cc(F)c(F)cc23)c(C)c1
InChIInChI=1S/C29H30F2N2O3/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/h3-8,13-15,25,28,32,35H,9-12,16H2,1-2H3,(H,33,34)
InChIKeyHQWATHZUPSVOER-UHFFFAOYSA-N
XLogP4.61
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-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-[3-[4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]-5-fluorophenyl]ethyl]acetamide
CID 91167678
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
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-[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
2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid
CID 66724467
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
4-methyl-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 79749001

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide (CID 123465404) is N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-c1ccc(C2CNCCC23OC(O)c2cc(F)c(F)cc23)c(C)c1.
What is the InChIKey of N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide?
The InChIKey is HQWATHZUPSVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O3/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/h3-8,13-15,25,28,32,35H,9-12,16H2,1-2H3,(H,33,34).
What are the key properties of N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide?
N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide has a molecular weight of 492.57 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 123465404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).