N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide

C28H25ClF2N2O4 — CID 171681558

IUPACN-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide
SMILESO=C(CC1COc2ccccc2O1)Nc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C28H25ClF2N2O4/c29-22-13-19(14-23(30)27(22)31)28(35)33-11-9-18(10-12-33)17-5-7-20(8-6-17)32-26(34)15-21-16-36-24-3-1-2-4-25(24)37-21/h1-8,13-14,18,21H,9-12,15-16H2,(H,32,34)
InChIKeyURZSOHMQCRXJMJ-UHFFFAOYSA-N
MW526.97 g/mol
LogP5.81
Rot. Bonds5

About N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide

N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide (PubChem CID 171681558) has the molecular formula C28H25ClF2N2O4 and a molecular weight of 526.97 g/mol. Its IUPAC name is N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide
PubChem CID171681558
Molecular FormulaC28H25ClF2N2O4
Molecular Weight526.97 g/mol
Exact Mass526.15
IUPAC NameN-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide
SMILESO=C(CC1COc2ccccc2O1)Nc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C28H25ClF2N2O4/c29-22-13-19(14-23(30)27(22)31)28(35)33-11-9-18(10-12-33)17-5-7-20(8-6-17)32-26(34)15-21-16-36-24-3-1-2-4-25(24)37-21/h1-8,13-14,18,21H,9-12,15-16H2,(H,32,34)
InChIKeyURZSOHMQCRXJMJ-UHFFFAOYSA-N
XLogP5.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide
CID 171697442
N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205
ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate
CID 975255
N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171683657
2-(benzimidazol-1-yl)-N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]acetamide
CID 171698591
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
N-[2-[4-[1-(3-chloro-5-methoxybenzoyl)piperidin-4-yl]anilino]-2-oxoethyl]-N-methylbenzamide
CID 171698758
N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide
CID 1251107
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-2-ylacetamide
CID 969642
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
CID 163351429
methyl N-[3-[4-[4-[3-(2-fluorophenyl)propanoylamino]phenyl]piperidine-1-carbonyl]phenyl]carbamate
CID 171685110
3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 58258658

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?
The IUPAC name of N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide (CID 171681558) is N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide.
What is the SMILES notation for N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?
The canonical SMILES for N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide is O=C(CC1COc2ccccc2O1)Nc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?
The InChIKey is URZSOHMQCRXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O4/c29-22-13-19(14-23(30)27(22)31)28(35)33-11-9-18(10-12-33)17-5-7-20(8-6-17)32-26(34)15-21-16-36-24-3-1-2-4-25(24)37-21/h1-8,13-14,18,21H,9-12,15-16H2,(H,32,34).
What are the key properties of N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?
N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide has a molecular weight of 526.97 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-chloro-4,5-difluorobenzoyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide is sourced from PubChem (CID 171681558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).