N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide

C22H30F6N2O2 — CID 44540017

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide
SMILESCC(C)(C)C(O)CNC1CCC(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F6N2O2/c1-20(2,3)18(31)12-29-16-6-4-13(5-7-16)8-19(32)30-17-10-14(21(23,24)25)9-15(11-17)22(26,27)28/h9-11,13,16,18,29,31H,4-8,12H2,1-3H3,(H,30,32)
InChIKeyFEKACIBWCZDYSX-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.61
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide (PubChem CID 44540017) has the molecular formula C22H30F6N2O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide
PubChem CID44540017
Molecular FormulaC22H30F6N2O2
Molecular Weight468.48 g/mol
Exact Mass468.22
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide
SMILESCC(C)(C)C(O)CNC1CCC(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F6N2O2/c1-20(2,3)18(31)12-29-16-6-4-13(5-7-16)8-19(32)30-17-10-14(21(23,24)25)9-15(11-17)22(26,27)28/h9-11,13,16,18,29,31H,4-8,12H2,1-3H3,(H,30,32)
InChIKeyFEKACIBWCZDYSX-UHFFFAOYSA-N
XLogP5.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide (CID 44540017) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide is CC(C)(C)C(O)CNC1CCC(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide?
The InChIKey is FEKACIBWCZDYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6N2O2/c1-20(2,3)18(31)12-29-16-6-4-13(5-7-16)8-19(32)30-17-10-14(21(23,24)25)9-15(11-17)22(26,27)28/h9-11,13,16,18,29,31H,4-8,12H2,1-3H3,(H,30,32).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide has a molecular weight of 468.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-hydroxy-3,3-dimethylbutyl)amino]cyclohexyl]acetamide is sourced from PubChem (CID 44540017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).