N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C12H18F3N3O2 — CID 76921167

IUPACN-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=NO)C1(C(=O)N(CC(F)(F)F)C2CC2)CCCC1
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)7-18(8-3-4-8)10(19)11(9(16)17-20)5-1-2-6-11/h8,20H,1-7H2,(H2,16,17)
InChIKeyLWVZYDSMEJTZDB-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.85
Rot. Bonds4

About N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 76921167) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
PubChem CID76921167
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC NameN-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=NO)C1(C(=O)N(CC(F)(F)F)C2CC2)CCCC1
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)7-18(8-3-4-8)10(19)11(9(16)17-20)5-1-2-6-11/h8,20H,1-7H2,(H2,16,17)
InChIKeyLWVZYDSMEJTZDB-UHFFFAOYSA-N
XLogP1.85
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The IUPAC name of N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 76921167) is N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is NC(=NO)C1(C(=O)N(CC(F)(F)F)C2CC2)CCCC1.
What is the InChIKey of N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The InChIKey is LWVZYDSMEJTZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c13-12(14,15)7-18(8-3-4-8)10(19)11(9(16)17-20)5-1-2-6-11/h8,20H,1-7H2,(H2,16,17).
What are the key properties of N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 293.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 76921167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).