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

C42H47F6N5O7 — CID 142307586

IUPACN-[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
SMILESNCCCCC(NC(=O)c1cccc(OCCCF)c1)C(=O)COc1c(F)cccc1F.NCCCCC(NC(=O)c1ccnc(F)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C23H27F3N2O4.C19H20F3N3O3/c24-11-5-13-31-17-7-3-6-16(14-17)23(30)28-20(10-1-2-12-27)21(29)15-32-22-18(25)8-4-9-19(22)26;20-13-4-3-5-14(21)18(13)28-11-16(26)15(6-1-2-8-23)25-19(27)12-7-9-24-17(22)10-12/h3-4,6-9,14,20H,1-2,5,10-13,15,27H2,(H,28,30);3-5,7,9-10,15H,1-2,6,8,11,23H2,(H,25,27)
InChIKeyCHIUALVZZWJOLT-UHFFFAOYSA-N
MW847.85 g/mol
LogP5.95
Rot. Bonds24

About 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

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 (PubChem CID 142307586) has the molecular formula C42H47F6N5O7 and a molecular weight of 847.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID142307586
Molecular FormulaC42H47F6N5O7
Molecular Weight847.85 g/mol
Exact Mass847.34
IUPAC NameN-[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
SMILESNCCCCC(NC(=O)c1cccc(OCCCF)c1)C(=O)COc1c(F)cccc1F.NCCCCC(NC(=O)c1ccnc(F)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C23H27F3N2O4.C19H20F3N3O3/c24-11-5-13-31-17-7-3-6-16(14-17)23(30)28-20(10-1-2-12-27)21(29)15-32-22-18(25)8-4-9-19(22)26;20-13-4-3-5-14(21)18(13)28-11-16(26)15(6-1-2-8-23)25-19(27)12-7-9-24-17(22)10-12/h3-4,6-9,14,20H,1-2,5,10-13,15,27H2,(H,28,30);3-5,7,9-10,15H,1-2,6,8,11,23H2,(H,25,27)
InChIKeyCHIUALVZZWJOLT-UHFFFAOYSA-N
XLogP5.95
TPSA184.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.85
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
CID 145061370
N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide
CID 134347945
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
3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
CID 142307555
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate
CID 159497647
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-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
CID 121262754
N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
CID 134356492
2-[(2-fluoropyridine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 114036636
tert-butyl N-[5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCCC(NC(=O)c1cccc(OCCCF)c1)C(=O)COc1c(F)cccc1F.NCCCCC(NC(=O)c1ccnc(F)c1)C(=O)COc1c(F)cccc1F.
What is the InChIKey of 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?
The InChIKey is CHIUALVZZWJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4.C19H20F3N3O3/c24-11-5-13-31-17-7-3-6-16(14-17)23(30)28-20(10-1-2-12-27)21(29)15-32-22-18(25)8-4-9-19(22)26;20-13-4-3-5-14(21)18(13)28-11-16(26)15(6-1-2-8-23)25-19(27)12-7-9-24-17(22)10-12/h3-4,6-9,14,20H,1-2,5,10-13,15,27H2,(H,28,30);3-5,7,9-10,15H,1-2,6,8,11,23H2,(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 847.85 g/mol, XLogP of 5.95, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142307586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).