N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide

C22H21F3N4O3 — CID 152747595

IUPACN-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)/C(N)=N\O
InChIInChI=1S/C22H21F3N4O3/c1-21(2,20(26)29-31)28-19(30)16-9-8-14-5-3-4-6-15(14)18(16)32-12-13-7-10-17(27-11-13)22(23,24)25/h3-11,31H,12H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyQSMFPWBEIGWJDS-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.09
Rot. Bonds6

About N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide

N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide (PubChem CID 152747595) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
PubChem CID152747595
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)/C(N)=N\O
InChIInChI=1S/C22H21F3N4O3/c1-21(2,20(26)29-31)28-19(30)16-9-8-14-5-3-4-6-15(14)18(16)32-12-13-7-10-17(27-11-13)22(23,24)25/h3-11,31H,12H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyQSMFPWBEIGWJDS-UHFFFAOYSA-N
XLogP4.09
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide (CID 152747595) is N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide is CC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)/C(N)=N\O.
What is the InChIKey of N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
The InChIKey is QSMFPWBEIGWJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-21(2,20(26)29-31)28-19(30)16-9-8-14-5-3-4-6-15(14)18(16)32-12-13-7-10-17(27-11-13)22(23,24)25/h3-11,31H,12H2,1-2H3,(H2,26,29)(H,28,30).
What are the key properties of N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide?
N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 152747595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).