N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide

C16H16F3N3O5 — CID 138505141

IUPACN-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1OC(F)(F)F)C1(N2CC3CC(C2)O3)CC1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-2-1-9(22(24)25)5-12(13)20-14(23)15(3-4-15)21-7-10-6-11(8-21)26-10/h1-2,5,10-11H,3-4,6-8H2,(H,20,23)
InChIKeyWDDMROPIZZHWFY-UHFFFAOYSA-N
MW387.31 g/mol
LogP2.44
Rot. Bonds5

About N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide

N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide (PubChem CID 138505141) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide
PubChem CID138505141
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC NameN-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1OC(F)(F)F)C1(N2CC3CC(C2)O3)CC1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-2-1-9(22(24)25)5-12(13)20-14(23)15(3-4-15)21-7-10-6-11(8-21)26-10/h1-2,5,10-11H,3-4,6-8H2,(H,20,23)
InChIKeyWDDMROPIZZHWFY-UHFFFAOYSA-N
XLogP2.44
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
1-amino-N-(2-methoxy-5-nitrophenyl)cyclopentane-1-carboxamide
CID 60867927
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
2-amino-N-(2-methoxy-5-nitrophenyl)-1-methylcyclopentane-1-carboxamide
CID 82765869
[4-nitro-2-(trifluoromethoxy)phenyl]hydrazine
CID 118807665
4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 788210
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395

Frequently Asked Questions

What is the IUPAC name of N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide (CID 138505141) is N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1OC(F)(F)F)C1(N2CC3CC(C2)O3)CC1.
What is the InChIKey of N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide?
The InChIKey is WDDMROPIZZHWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-2-1-9(22(24)25)5-12(13)20-14(23)15(3-4-15)21-7-10-6-11(8-21)26-10/h1-2,5,10-11H,3-4,6-8H2,(H,20,23).
What are the key properties of N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide?
N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide has a molecular weight of 387.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 138505141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).