N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide

C17H21F3N2O3 — CID 175213315

IUPACN-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCC(C)(C)C(O)CC(=O)NC(CC#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)14(23)10-15(24)22-13(7-8-21)11-5-4-6-12(9-11)25-17(18,19)20/h4-6,9,13-14,23H,7,10H2,1-3H3,(H,22,24)
InChIKeyNZULTRWXRLHUJE-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.45
Rot. Bonds6

About N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide

N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide (PubChem CID 175213315) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
PubChem CID175213315
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC NameN-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCC(C)(C)C(O)CC(=O)NC(CC#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)14(23)10-15(24)22-13(7-8-21)11-5-4-6-12(9-11)25-17(18,19)20/h4-6,9,13-14,23H,7,10H2,1-3H3,(H,22,24)
InChIKeyNZULTRWXRLHUJE-UHFFFAOYSA-N
XLogP3.45
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The IUPAC name of N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide (CID 175213315) is N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide.
What is the SMILES notation for N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The canonical SMILES for N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide is CC(C)(C)C(O)CC(=O)NC(CC#N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The InChIKey is NZULTRWXRLHUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2,3)14(23)10-15(24)22-13(7-8-21)11-5-4-6-12(9-11)25-17(18,19)20/h4-6,9,13-14,23H,7,10H2,1-3H3,(H,22,24).
What are the key properties of N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide has a molecular weight of 358.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide is sourced from PubChem (CID 175213315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).