N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid

C20H21F3N2O4 — CID 175840511

IUPACN'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCC(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O2.C2HF3O2/c19-16(21)12-7-13-17(22)20-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15;3-2(4,5)1(6)7/h1-6,8-11,18H,7,12-13H2,(H2,19,21)(H,20,22);(H,6,7)
InChIKeyUOPCOHPWSMABNE-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.18
Rot. Bonds7

About N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid

N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 175840511) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
PubChem CID175840511
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC NameN'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCC(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O2.C2HF3O2/c19-16(21)12-7-13-17(22)20-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15;3-2(4,5)1(6)7/h1-6,8-11,18H,7,12-13H2,(H2,19,21)(H,20,22);(H,6,7)
InChIKeyUOPCOHPWSMABNE-UHFFFAOYSA-N
XLogP3.18
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 92675402
N-benzhydryl-4-(N-methylsulfonylanilino)butanamide
CID 9173073
N-benzhydryl-2-(cyclopropylamino)acetamide
CID 60647106
N-benzhydryl-3-(oxan-4-yl)propanamide
CID 84577345
N-benzhydryl-3-[dimethyl(phenyl)silyl]propanamide
CID 23292700
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Frequently Asked Questions

What is the IUPAC name of N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid (CID 175840511) is N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid is NC(=O)CCCC(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is UOPCOHPWSMABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C2HF3O2/c19-16(21)12-7-13-17(22)20-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15;3-2(4,5)1(6)7/h1-6,8-11,18H,7,12-13H2,(H2,19,21)(H,20,22);(H,6,7).
What are the key properties of N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid?
N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 410.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175840511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).