N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C27H24F4N2O4 — CID 22262253

IUPACN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C27H24F4N2O4/c28-19-11-7-17(8-12-19)25(34)23(15-16-5-9-18(10-6-16)27(29,30)31)32-26(35)22-13-14-24(33(36)37)21-4-2-1-3-20(21)22/h5-14,23,25,34H,1-4,15H2,(H,32,35)
InChIKeyGSGQWODLIKAEOT-UHFFFAOYSA-N
MW516.49 g/mol
LogP5.71
Rot. Bonds7

About N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 22262253) has the molecular formula C27H24F4N2O4 and a molecular weight of 516.49 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID22262253
Molecular FormulaC27H24F4N2O4
Molecular Weight516.49 g/mol
Exact Mass516.17
IUPAC NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C27H24F4N2O4/c28-19-11-7-17(8-12-19)25(34)23(15-16-5-9-18(10-6-16)27(29,30)31)32-26(35)22-13-14-24(33(36)37)21-4-2-1-3-20(21)22/h5-14,23,25,34H,1-4,15H2,(H,32,35)
InChIKeyGSGQWODLIKAEOT-UHFFFAOYSA-N
XLogP5.71
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(4-fluorobenzoyl)-N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 22262341
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenoxybenzamide
CID 22261718
N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 67291224
2-amino-3-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 22261902
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
4-fluoro-N-[1-hydroxy-1-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide
CID 22261498
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 176877638
N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyridine-4-carboxamide
CID 97237273
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
4-fluoro-N-[1-(4-fluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)propan-2-yl]naphthalene-1-carboxamide
CID 22261489

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 22262253) is N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide is O=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])c2c1CCCC2.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is GSGQWODLIKAEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O4/c28-19-11-7-17(8-12-19)25(34)23(15-16-5-9-18(10-6-16)27(29,30)31)32-26(35)22-13-14-24(33(36)37)21-4-2-1-3-20(21)22/h5-14,23,25,34H,1-4,15H2,(H,32,35).
What are the key properties of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 516.49 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 22262253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).