N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide

C23H24F6N2O2 — CID 44539487

IUPACN-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCC(NCc2ccccc2O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)21(33)31-12-14-5-7-19(8-6-14)30-13-15-3-1-2-4-20(15)32/h1-4,9-11,14,19,30,32H,5-8,12-13H2,(H,31,33)
InChIKeyLKJSZDKFNDRIMG-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.51
Rot. Bonds6

About N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44539487) has the molecular formula C23H24F6N2O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID44539487
Molecular FormulaC23H24F6N2O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC NameN-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCC(NCc2ccccc2O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)21(33)31-12-14-5-7-19(8-6-14)30-13-15-3-1-2-4-20(15)32/h1-4,9-11,14,19,30,32H,5-8,12-13H2,(H,31,33)
InChIKeyLKJSZDKFNDRIMG-UHFFFAOYSA-N
XLogP5.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 143903157
N-[[4-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 70940266
N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 67567467
3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide
CID 67566996
N-[(4-chlorocyclohexyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 106133730
N-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)benzamide
CID 106124320
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
N-(piperidin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 119461836
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767618
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
N-[3-(cyclopropylamino)propyl]-3-(trifluoromethyl)benzamide
CID 43596552
3-iodo-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 86886749

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 44539487) is N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC1CCC(NCc2ccccc2O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LKJSZDKFNDRIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)21(33)31-12-14-5-7-19(8-6-14)30-13-15-3-1-2-4-20(15)32/h1-4,9-11,14,19,30,32H,5-8,12-13H2,(H,31,33).
What are the key properties of N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 474.45 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-hydroxyphenyl)methylamino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44539487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).