[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate

C21H24F6N2O5 — CID 138733385

IUPAC[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate
SMILESNCCCCC(NC(=O)C1(OC(=O)C(F)(F)F)CCCC1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C21H24F6N2O5/c22-12-6-7-13(23)17(16(12)24)33-11-15(30)14(5-1-4-10-28)29-18(31)20(8-2-3-9-20)34-19(32)21(25,26)27/h6-7,14H,1-5,8-11,28H2,(H,29,31)
InChIKeyAETHPOLKHFTZEM-UHFFFAOYSA-N
MW498.42 g/mol
LogP3.08
Rot. Bonds11

About [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate

[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 138733385) has the molecular formula C21H24F6N2O5 and a molecular weight of 498.42 g/mol. Its IUPAC name is [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID138733385
Molecular FormulaC21H24F6N2O5
Molecular Weight498.42 g/mol
Exact Mass498.16
IUPAC Name[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate
SMILESNCCCCC(NC(=O)C1(OC(=O)C(F)(F)F)CCCC1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C21H24F6N2O5/c22-12-6-7-13(23)17(16(12)24)33-11-15(30)14(5-1-4-10-28)29-18(31)20(8-2-3-9-20)34-19(32)21(25,26)27/h6-7,14H,1-5,8-11,28H2,(H,29,31)
InChIKeyAETHPOLKHFTZEM-UHFFFAOYSA-N
XLogP3.08
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 157151077
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-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
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
3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
CID 145061370
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 121250185
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-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-[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
3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
CID 142307555

Frequently Asked Questions

What is the IUPAC name of [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate (CID 138733385) is [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate is NCCCCC(NC(=O)C1(OC(=O)C(F)(F)F)CCCC1)C(=O)COc1c(F)ccc(F)c1F.
What is the InChIKey of [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is AETHPOLKHFTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N2O5/c22-12-6-7-13(23)17(16(12)24)33-11-15(30)14(5-1-4-10-28)29-18(31)20(8-2-3-9-20)34-19(32)21(25,26)27/h6-7,14H,1-5,8-11,28H2,(H,29,31).
What are the key properties of [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate?
[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 498.42 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138733385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).