N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide

C21H30F4N2O2 — CID 142976818

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide
SMILESCCCC(CCC(=O)NCc1cc(F)cc(C(F)(F)F)c1)NC1CCOCC1C
InChIInChI=1S/C21H30F4N2O2/c1-3-4-18(27-19-7-8-29-13-14(19)2)5-6-20(28)26-12-15-9-16(21(23,24)25)11-17(22)10-15/h9-11,14,18-19,27H,3-8,12-13H2,1-2H3,(H,26,28)
InChIKeyASJGGDFOJCDTLD-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.42
Rot. Bonds9

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide (PubChem CID 142976818) has the molecular formula C21H30F4N2O2 and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide
PubChem CID142976818
Molecular FormulaC21H30F4N2O2
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide
SMILESCCCC(CCC(=O)NCc1cc(F)cc(C(F)(F)F)c1)NC1CCOCC1C
InChIInChI=1S/C21H30F4N2O2/c1-3-4-18(27-19-7-8-29-13-14(19)2)5-6-20(28)26-12-15-9-16(21(23,24)25)11-17(22)10-15/h9-11,14,18-19,27H,3-8,12-13H2,1-2H3,(H,26,28)
InChIKeyASJGGDFOJCDTLD-UHFFFAOYSA-N
XLogP4.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide (CID 142976818) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide is CCCC(CCC(=O)NCc1cc(F)cc(C(F)(F)F)c1)NC1CCOCC1C.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide?
The InChIKey is ASJGGDFOJCDTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N2O2/c1-3-4-18(27-19-7-8-29-13-14(19)2)5-6-20(28)26-12-15-9-16(21(23,24)25)11-17(22)10-15/h9-11,14,18-19,27H,3-8,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide has a molecular weight of 418.48 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(3-methyloxan-4-yl)amino]heptanamide is sourced from PubChem (CID 142976818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).