N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C17H22F3N3O4 — CID 138519541

IUPACN-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCONc1ccc(OC(F)(F)F)c(NC(=O)C(C)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C17H22F3N3O4/c1-10(23-8-12-4-5-13(9-23)26-12)16(24)21-14-7-11(22-25-2)3-6-15(14)27-17(18,19)20/h3,6-7,10,12-13,22H,4-5,8-9H2,1-2H3,(H,21,24)
InChIKeyRIBKYFOOGBDAOI-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.75
Rot. Bonds6

About N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 138519541) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID138519541
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC NameN-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCONc1ccc(OC(F)(F)F)c(NC(=O)C(C)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C17H22F3N3O4/c1-10(23-8-12-4-5-13(9-23)26-12)16(24)21-14-7-11(22-25-2)3-6-15(14)27-17(18,19)20/h3,6-7,10,12-13,22H,4-5,8-9H2,1-2H3,(H,21,24)
InChIKeyRIBKYFOOGBDAOI-UHFFFAOYSA-N
XLogP2.75
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 66391278
N-[3-[[(2R)-2-morpholin-4-ylpropanoyl]amino]-4-(trifluoromethoxy)phenyl]-4-phenylbenzamide
CID 86299604
6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 163650655
[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamic acid
CID 138504945
tert-butyl N-[(3S)-1-[3-[3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]pyrrolidin-3-yl]carbamate
CID 138518657
N-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 118385748
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 111332468
N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide
CID 123556632
(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047
tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate
CID 118393080
tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 129021633
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907916

Frequently Asked Questions

What is the IUPAC name of N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 138519541) is N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CONc1ccc(OC(F)(F)F)c(NC(=O)C(C)N2CC3CCC(C2)O3)c1.
What is the InChIKey of N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is RIBKYFOOGBDAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-10(23-8-12-4-5-13(9-23)26-12)16(24)21-14-7-11(22-25-2)3-6-15(14)27-17(18,19)20/h3,6-7,10,12-13,22H,4-5,8-9H2,1-2H3,(H,21,24).
What are the key properties of N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 389.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 138519541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).