3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide

C20H21F4N3O3 — CID 145061370

IUPAC3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
SMILESNCCCCC(NC(=O)c1cccc(N)c1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C20H21F4N3O3/c21-13-9-14(22)18(24)19(17(13)23)30-10-16(28)15(6-1-2-7-25)27-20(29)11-4-3-5-12(26)8-11/h3-5,8-9,15H,1-2,6-7,10,25-26H2,(H,27,29)
InChIKeyDBRBOWQUUKRSLV-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.70
Rot. Bonds10

About 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide

3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide (PubChem CID 145061370) has the molecular formula C20H21F4N3O3 and a molecular weight of 427.40 g/mol. Its IUPAC name is 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
PubChem CID145061370
Molecular FormulaC20H21F4N3O3
Molecular Weight427.40 g/mol
Exact Mass427.15
IUPAC Name3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
SMILESNCCCCC(NC(=O)c1cccc(N)c1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C20H21F4N3O3/c21-13-9-14(22)18(24)19(17(13)23)30-10-16(28)15(6-1-2-7-25)27-20(29)11-4-3-5-12(26)8-11/h3-5,8-9,15H,1-2,6-7,10,25-26H2,(H,27,29)
InChIKeyDBRBOWQUUKRSLV-UHFFFAOYSA-N
XLogP2.70
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
CID 142307555
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
CID 121262754
3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride
CID 135379242
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-(3-fluoropropoxy)benzamide;N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-4-carboxamide
CID 142307586
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-fluorobenzamide;N-[7-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoheptan-3-yl]-2-methoxy-2-methylpropanamide
CID 142307550
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-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide
CID 134347945
N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
CID 134356492
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide?
The IUPAC name of 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide (CID 145061370) is 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide.
What is the SMILES notation for 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide?
The canonical SMILES for 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide is NCCCCC(NC(=O)c1cccc(N)c1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide?
The InChIKey is DBRBOWQUUKRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3/c21-13-9-14(22)18(24)19(17(13)23)30-10-16(28)15(6-1-2-7-25)27-20(29)11-4-3-5-12(26)8-11/h3-5,8-9,15H,1-2,6-7,10,25-26H2,(H,27,29).
What are the key properties of 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide?
3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide has a molecular weight of 427.40 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide is sourced from PubChem (CID 145061370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).