N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide

C23H33F3N2O — CID 20556432

IUPACN-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(C)C1CCCCCC1N(C(=O)C1CCCC(C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C23H33F3N2O/c1-27(2)20-14-7-4-8-15-21(20)28(19-12-5-3-6-13-19)22(29)17-10-9-11-18(16-17)23(24,25)26/h3,5-6,12-13,17-18,20-21H,4,7-11,14-16H2,1-2H3
InChIKeyOJRUMWZOBJCAMM-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.65
Rot. Bonds4

About N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 20556432) has the molecular formula C23H33F3N2O and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID20556432
Molecular FormulaC23H33F3N2O
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC NameN-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(C)C1CCCCCC1N(C(=O)C1CCCC(C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C23H33F3N2O/c1-27(2)20-14-7-4-8-15-21(20)28(19-12-5-3-6-13-19)22(29)17-10-9-11-18(16-17)23(24,25)26/h3,5-6,12-13,17-18,20-21H,4,7-11,14-16H2,1-2H3
InChIKeyOJRUMWZOBJCAMM-UHFFFAOYSA-N
XLogP5.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 20556432) is N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide is CN(C)C1CCCCCC1N(C(=O)C1CCCC(C(F)(F)F)C1)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is OJRUMWZOBJCAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O/c1-27(2)20-14-7-4-8-15-21(20)28(19-12-5-3-6-13-19)22(29)17-10-9-11-18(16-17)23(24,25)26/h3,5-6,12-13,17-18,20-21H,4,7-11,14-16H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)cycloheptyl]-N-phenyl-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 20556432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).