N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide

C26H33F3N2O2 — CID 19381389

IUPACN-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCC(c2ccc(CNCCCCO)cc2)CC1
InChIInChI=1S/C26H33F3N2O2/c1-31(25(33)22-8-12-23(13-9-22)26(27,28)29)24-14-10-21(11-15-24)20-6-4-19(5-7-20)18-30-16-2-3-17-32/h4-9,12-13,21,24,30,32H,2-3,10-11,14-18H2,1H3
InChIKeyBDQDNOSGIQQULX-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.37
Rot. Bonds9

About N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide

N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 19381389) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID19381389
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC NameN-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCC(c2ccc(CNCCCCO)cc2)CC1
InChIInChI=1S/C26H33F3N2O2/c1-31(25(33)22-8-12-23(13-9-22)26(27,28)29)24-14-10-21(11-15-24)20-6-4-19(5-7-20)18-30-16-2-3-17-32/h4-9,12-13,21,24,30,32H,2-3,10-11,14-18H2,1H3
InChIKeyBDQDNOSGIQQULX-UHFFFAOYSA-N
XLogP5.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 19381389) is N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCC(c2ccc(CNCCCCO)cc2)CC1.
What is the InChIKey of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is BDQDNOSGIQQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-31(25(33)22-8-12-23(13-9-22)26(27,28)29)24-14-10-21(11-15-24)20-6-4-19(5-7-20)18-30-16-2-3-17-32/h4-9,12-13,21,24,30,32H,2-3,10-11,14-18H2,1H3.
What are the key properties of N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 462.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 19381389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).