1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide

C11H18F3N3O3 — CID 77009358

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCCOCC(F)(F)F)CCCC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)7-20-6-5-16-9(18)10(8(15)17-19)3-1-2-4-10/h19H,1-7H2,(H2,15,17)(H,16,18)
InChIKeyWWBJWRLBNBZZEW-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.99
Rot. Bonds6

About 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide (PubChem CID 77009358) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
PubChem CID77009358
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCCOCC(F)(F)F)CCCC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)7-20-6-5-16-9(18)10(8(15)17-19)3-1-2-4-10/h19H,1-7H2,(H2,15,17)(H,16,18)
InChIKeyWWBJWRLBNBZZEW-UHFFFAOYSA-N
XLogP0.99
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide
CID 63828489
N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 106240207
1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclopentane-1-carboxamide
CID 104877293
1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55261667
1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
CID 104877300
1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
CID 80591543
1-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119279337
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
N-[2-(dimethylcarbamoylamino)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 83112793
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide (CID 77009358) is 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide is NC(=NO)C1(C(=O)NCCOCC(F)(F)F)CCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide?
The InChIKey is WWBJWRLBNBZZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c12-11(13,14)7-20-6-5-16-9(18)10(8(15)17-19)3-1-2-4-10/h19H,1-7H2,(H2,15,17)(H,16,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide has a molecular weight of 297.28 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 77009358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).