N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide

C23H25F2N3O8 — CID 134356492

IUPACN-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
SMILESO=CNCCCCC(NC(=O)c1cccc(NC(=O)C(O)(O)O)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C23H25F2N3O8/c24-16-7-4-8-17(25)20(16)36-12-19(30)18(9-1-2-10-26-13-29)28-21(31)14-5-3-6-15(11-14)27-22(32)23(33,34)35/h3-8,11,13,18,33-35H,1-2,9-10,12H2,(H,26,29)(H,27,32)(H,28,31)
InChIKeyRBAAVDADYKUNPT-UHFFFAOYSA-N
MW509.46 g/mol
LogP0.20
Rot. Bonds14

About N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide

N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide (PubChem CID 134356492) has the molecular formula C23H25F2N3O8 and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
PubChem CID134356492
Molecular FormulaC23H25F2N3O8
Molecular Weight509.46 g/mol
Exact Mass509.16
IUPAC NameN-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
SMILESO=CNCCCCC(NC(=O)c1cccc(NC(=O)C(O)(O)O)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C23H25F2N3O8/c24-16-7-4-8-17(25)20(16)36-12-19(30)18(9-1-2-10-26-13-29)28-21(31)14-5-3-6-15(11-14)27-22(32)23(33,34)35/h3-8,11,13,18,33-35H,1-2,9-10,12H2,(H,26,29)(H,27,32)(H,28,31)
InChIKeyRBAAVDADYKUNPT-UHFFFAOYSA-N
XLogP0.20
TPSA174.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
CID 142307544
3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
CID 145061370
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
tert-butyl N-[5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356503
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356549
3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
CID 142307555
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide
CID 139015959
N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide
CID 134347945
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium
CID 159225557
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
The IUPAC name of N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide (CID 134356492) is N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide.
What is the SMILES notation for N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
The canonical SMILES for N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide is O=CNCCCCC(NC(=O)c1cccc(NC(=O)C(O)(O)O)c1)C(=O)COc1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
The InChIKey is RBAAVDADYKUNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O8/c24-16-7-4-8-17(25)20(16)36-12-19(30)18(9-1-2-10-26-13-29)28-21(31)14-5-3-6-15(11-14)27-22(32)23(33,34)35/h3-8,11,13,18,33-35H,1-2,9-10,12H2,(H,26,29)(H,27,32)(H,28,31).
What are the key properties of N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide has a molecular weight of 509.46 g/mol, XLogP of 0.20, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide is sourced from PubChem (CID 134356492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).