N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide

C22H32F2N4O4 — CID 110152507

IUPACN-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1CNC(=O)CN1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C22H32F2N4O4/c1-16(29)26-18-3-4-19(32-2)17(11-18)12-25-20(30)13-28-8-5-21(31,15-28)14-27-9-6-22(23,24)7-10-27/h3-4,11,31H,5-10,12-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyIMHNQKYJFHUZGD-UHFFFAOYSA-N
MW454.52 g/mol
LogP1.44
Rot. Bonds8

About N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide

N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide (PubChem CID 110152507) has the molecular formula C22H32F2N4O4 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide
PubChem CID110152507
Molecular FormulaC22H32F2N4O4
Molecular Weight454.52 g/mol
Exact Mass454.24
IUPAC NameN-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1CNC(=O)CN1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C22H32F2N4O4/c1-16(29)26-18-3-4-19(32-2)17(11-18)12-25-20(30)13-28-8-5-21(31,15-28)14-27-9-6-22(23,24)7-10-27/h3-4,11,31H,5-10,12-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyIMHNQKYJFHUZGD-UHFFFAOYSA-N
XLogP1.44
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-acetamido-2-methoxyphenyl)methyl]-3-methylbutanamide
CID 110784111
N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[(4R,5S)-7-oxo-4-phenyl-2,6-diazaspiro[4.5]decan-2-yl]acetamide
CID 110152508
N-[(5-acetamido-2-methoxyphenyl)methyl]-2-(2-chlorophenyl)acetamide
CID 110784166
N-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 96661325
2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 74239322
N-[(5-acetamido-2-methoxyphenyl)methyl]-4-fluorobenzamide
CID 110784125
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
N-[[2-methoxy-5-(methylamino)phenyl]methyl]acetamide
CID 67557905
N-(5-acetamido-2-methoxyphenyl)-2-(azocan-1-yl)acetamide
CID 8680244
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 80702831
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111333934
N-(4-acetamidophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997168

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide (CID 110152507) is N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide is COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCC(O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide?
The InChIKey is IMHNQKYJFHUZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O4/c1-16(29)26-18-3-4-19(32-2)17(11-18)12-25-20(30)13-28-8-5-21(31,15-28)14-27-9-6-22(23,24)7-10-27/h3-4,11,31H,5-10,12-15H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide?
N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide has a molecular weight of 454.52 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetamido-2-methoxyphenyl)methyl]-2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 110152507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).