N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide

C20H28F2N2O3 — CID 157151077

IUPACN-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
SMILESCc1ccc(F)c(OCC(=O)C(CCCCN)NC(=O)C2CCCC2)c1F
InChIInChI=1S/C20H28F2N2O3/c1-13-9-10-15(21)19(18(13)22)27-12-17(25)16(8-4-5-11-23)24-20(26)14-6-2-3-7-14/h9-10,14,16H,2-8,11-12,23H2,1H3,(H,24,26)
InChIKeyGSZATWBQDUPXSO-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.03
Rot. Bonds10

About N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide

N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide (PubChem CID 157151077) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
PubChem CID157151077
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC NameN-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
SMILESCc1ccc(F)c(OCC(=O)C(CCCCN)NC(=O)C2CCCC2)c1F
InChIInChI=1S/C20H28F2N2O3/c1-13-9-10-15(21)19(18(13)22)27-12-17(25)16(8-4-5-11-23)24-20(26)14-6-2-3-7-14/h9-10,14,16H,2-8,11-12,23H2,1H3,(H,24,26)
InChIKeyGSZATWBQDUPXSO-UHFFFAOYSA-N
XLogP3.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
CID 159804877
N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
CID 158855501
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
N-[7-amino-1-(5-methyl-6-oxopyrimidin-1-yl)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 158713063
[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate
CID 138733385
(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
N-[(3S)-7-amino-1-(5-fluoro-6-oxopyrimidin-1-yl)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347880
N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide
CID 121280070
N-[6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]cyclopentanecarboxamide
CID 121266148
N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide
CID 135376448
N-[7-amino-1-(dimethyl-λ4-sulfanylidene)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 142307561

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide?
The IUPAC name of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide (CID 157151077) is N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide is Cc1ccc(F)c(OCC(=O)C(CCCCN)NC(=O)C2CCCC2)c1F.
What is the InChIKey of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide?
The InChIKey is GSZATWBQDUPXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-13-9-10-15(21)19(18(13)22)27-12-17(25)16(8-4-5-11-23)24-20(26)14-6-2-3-7-14/h9-10,14,16H,2-8,11-12,23H2,1H3,(H,24,26).
What are the key properties of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide?
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide has a molecular weight of 382.45 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide is sourced from PubChem (CID 157151077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).