2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide

C18H25F3N2O3 — CID 22452323

IUPAC2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide
SMILESCC(CCC(CC(O)CCc1ccccc1C(F)(F)F)C(N)=O)C(N)=O
InChIInChI=1S/C18H25F3N2O3/c1-11(16(22)25)6-7-13(17(23)26)10-14(24)9-8-12-4-2-3-5-15(12)18(19,20)21/h2-5,11,13-14,24H,6-10H2,1H3,(H2,22,25)(H2,23,26)
InChIKeyNKZXHJOUAVOENM-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.39
Rot. Bonds10

About 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide

2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide (PubChem CID 22452323) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide.

Molecular Properties

Compound Name2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide
PubChem CID22452323
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide
SMILESCC(CCC(CC(O)CCc1ccccc1C(F)(F)F)C(N)=O)C(N)=O
InChIInChI=1S/C18H25F3N2O3/c1-11(16(22)25)6-7-13(17(23)26)10-14(24)9-8-12-4-2-3-5-15(12)18(19,20)21/h2-5,11,13-14,24H,6-10H2,1H3,(H2,22,25)(H2,23,26)
InChIKeyNKZXHJOUAVOENM-UHFFFAOYSA-N
XLogP2.39
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide?
The IUPAC name of 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide (CID 22452323) is 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide.
What is the SMILES notation for 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide?
The canonical SMILES for 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide is CC(CCC(CC(O)CCc1ccccc1C(F)(F)F)C(N)=O)C(N)=O.
What is the InChIKey of 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide?
The InChIKey is NKZXHJOUAVOENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-11(16(22)25)6-7-13(17(23)26)10-14(24)9-8-12-4-2-3-5-15(12)18(19,20)21/h2-5,11,13-14,24H,6-10H2,1H3,(H2,22,25)(H2,23,26).
What are the key properties of 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide?
2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide has a molecular weight of 374.40 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-5-methylhexanediamide is sourced from PubChem (CID 22452323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).