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

C35H45F9N4O7 — CID 142307550

IUPACN-[(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
SMILESCOC(C)(C)C(=O)NC(CCCCN)C(=O)COC(C(F)(F)F)C(F)(F)F.NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C20H21F3N2O3.C15H24F6N2O4/c21-14-6-3-5-13(11-14)20(27)25-17(9-1-2-10-24)18(26)12-28-19-15(22)7-4-8-16(19)23;1-13(2,26-3)12(25)23-9(6-4-5-7-22)10(24)8-27-11(14(16,17)18)15(19,20)21/h3-8,11,17H,1-2,9-10,12,24H2,(H,25,27);9,11H,4-8,22H2,1-3H3,(H,23,25)/t17-;/m0./s1
InChIKeyCPSRQZABKQBKIE-LMOVPXPDSA-N
MW804.75 g/mol
LogP5.08
Rot. Bonds21

About 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

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 (PubChem CID 142307550) has the molecular formula C35H45F9N4O7 and a molecular weight of 804.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID142307550
Molecular FormulaC35H45F9N4O7
Molecular Weight804.75 g/mol
Exact Mass804.31
IUPAC NameN-[(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
SMILESCOC(C)(C)C(=O)NC(CCCCN)C(=O)COC(C(F)(F)F)C(F)(F)F.NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C20H21F3N2O3.C15H24F6N2O4/c21-14-6-3-5-13(11-14)20(27)25-17(9-1-2-10-24)18(26)12-28-19-15(22)7-4-8-16(19)23;1-13(2,26-3)12(25)23-9(6-4-5-7-22)10(24)8-27-11(14(16,17)18)15(19,20)21/h3-8,11,17H,1-2,9-10,12,24H2,(H,25,27);9,11H,4-8,22H2,1-3H3,(H,23,25)/t17-;/m0./s1
InChIKeyCPSRQZABKQBKIE-LMOVPXPDSA-N
XLogP5.08
TPSA172.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.75
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)(C)C(=O)NC(CCCCN)C(=O)COC(C(F)(F)F)C(F)(F)F.NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)COc1c(F)cccc1F.
What is the InChIKey of 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?
The InChIKey is CPSRQZABKQBKIE-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C15H24F6N2O4/c21-14-6-3-5-13(11-14)20(27)25-17(9-1-2-10-24)18(26)12-28-19-15(22)7-4-8-16(19)23;1-13(2,26-3)12(25)23-9(6-4-5-7-22)10(24)8-27-11(14(16,17)18)15(19,20)21/h3-8,11,17H,1-2,9-10,12,24H2,(H,25,27);9,11H,4-8,22H2,1-3H3,(H,23,25)/t17-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 804.75 g/mol, XLogP of 5.08, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142307550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).