5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide

C29H37F2N3O6S — CID 142457869

IUPAC5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
SMILESCC(C)(CCCOc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C29H37F2N3O6S/c1-29(2,12-3-17-40-23-6-9-25(30)26(31)20-23)28(36)32-22-10-13-34(14-11-22)41(37,38)24-7-4-21(5-8-24)27(35)33-15-18-39-19-16-33/h4-9,20,22H,3,10-19H2,1-2H3,(H,32,36)
InChIKeyXUIWDXRIIMBNMI-UHFFFAOYSA-N
MW593.69 g/mol
LogP3.59
Rot. Bonds10

About 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide

5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide (PubChem CID 142457869) has the molecular formula C29H37F2N3O6S and a molecular weight of 593.69 g/mol. Its IUPAC name is 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide.

Molecular Properties

Compound Name5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
PubChem CID142457869
Molecular FormulaC29H37F2N3O6S
Molecular Weight593.69 g/mol
Exact Mass593.24
IUPAC Name5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
SMILESCC(C)(CCCOc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C29H37F2N3O6S/c1-29(2,12-3-17-40-23-6-9-25(30)26(31)20-23)28(36)32-22-10-13-34(14-11-22)41(37,38)24-7-4-21(5-8-24)27(35)33-15-18-39-19-16-33/h4-9,20,22H,3,10-19H2,1-2H3,(H,32,36)
InChIKeyXUIWDXRIIMBNMI-UHFFFAOYSA-N
XLogP3.59
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenoxy)-2,2-dimethyl-N-(1-pyridin-3-ylsulfonylpiperidin-4-yl)pentanamide
CID 142457751
4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457500
4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457760
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-(4-methoxyphenoxy)-2,2-dimethylpentanamide
CID 142457747
5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 142457941
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one
CID 175467261
5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467183
[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119978011
tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
CID 55973425
3,4-difluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 24617746
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
CID 142458060

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide?
The IUPAC name of 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide (CID 142457869) is 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide.
What is the SMILES notation for 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide?
The canonical SMILES for 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide is CC(C)(CCCOc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1.
What is the InChIKey of 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide?
The InChIKey is XUIWDXRIIMBNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O6S/c1-29(2,12-3-17-40-23-6-9-25(30)26(31)20-23)28(36)32-22-10-13-34(14-11-22)41(37,38)24-7-4-21(5-8-24)27(35)33-15-18-39-19-16-33/h4-9,20,22H,3,10-19H2,1-2H3,(H,32,36).
What are the key properties of 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide?
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide has a molecular weight of 593.69 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide is sourced from PubChem (CID 142457869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).