N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C28H31FN2O2 — CID 166062589

IUPACN-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)(C)c1ccc(Nc2ccc(CN(O)C(=O)c3ccc4c(c3)CCCC4)cc2)cc1F
InChIInChI=1S/C28H31FN2O2/c1-28(2,3)25-15-14-24(17-26(25)29)30-23-12-8-19(9-13-23)18-31(33)27(32)22-11-10-20-6-4-5-7-21(20)16-22/h8-17,30,33H,4-7,18H2,1-3H3
InChIKeyZATUOOBOOVHSFT-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.78
Rot. Bonds5

About N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 166062589) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID166062589
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC NameN-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)(C)c1ccc(Nc2ccc(CN(O)C(=O)c3ccc4c(c3)CCCC4)cc2)cc1F
InChIInChI=1S/C28H31FN2O2/c1-28(2,3)25-15-14-24(17-26(25)29)30-23-12-8-19(9-13-23)18-31(33)27(32)22-11-10-20-6-4-5-7-21(20)16-22/h8-17,30,33H,4-7,18H2,1-3H3
InChIKeyZATUOOBOOVHSFT-UHFFFAOYSA-N
XLogP6.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 166062589) is N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CC(C)(C)c1ccc(Nc2ccc(CN(O)C(=O)c3ccc4c(c3)CCCC4)cc2)cc1F.
What is the InChIKey of N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is ZATUOOBOOVHSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-28(2,3)25-15-14-24(17-26(25)29)30-23-12-8-19(9-13-23)18-31(33)27(32)22-11-10-20-6-4-5-7-21(20)16-22/h8-17,30,33H,4-7,18H2,1-3H3.
What are the key properties of N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 166062589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).