N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide

C26H33F3N2O2 — CID 67809914

IUPACN-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCNCc1cc(CCCO)ccc1C1CCC(N(C)C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H33F3N2O2/c1-30-17-21-16-18(4-3-15-32)5-14-24(21)19-8-12-23(13-9-19)31(2)25(33)20-6-10-22(11-7-20)26(27,28)29/h5-7,10-11,14,16,19,23,30,32H,3-4,8-9,12-13,15,17H2,1-2H3
InChIKeyVRKXZTTXEBNLOU-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.15
Rot. Bonds8

About N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide

N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 67809914) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID67809914
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC NameN-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCNCc1cc(CCCO)ccc1C1CCC(N(C)C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H33F3N2O2/c1-30-17-21-16-18(4-3-15-32)5-14-24(21)19-8-12-23(13-9-19)31(2)25(33)20-6-10-22(11-7-20)26(27,28)29/h5-7,10-11,14,16,19,23,30,32H,3-4,8-9,12-13,15,17H2,1-2H3
InChIKeyVRKXZTTXEBNLOU-UHFFFAOYSA-N
XLogP5.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 67809914) is N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide is CNCc1cc(CCCO)ccc1C1CCC(N(C)C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is VRKXZTTXEBNLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-30-17-21-16-18(4-3-15-32)5-14-24(21)19-8-12-23(13-9-19)31(2)25(33)20-6-10-22(11-7-20)26(27,28)29/h5-7,10-11,14,16,19,23,30,32H,3-4,8-9,12-13,15,17H2,1-2H3.
What are the key properties of N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 462.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 67809914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).