1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

C22H29F3N2O2 — CID 23160112

IUPAC1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(N)(CO)CCc1ccc(C(=O)CCCc2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C22H29F3N2O2/c1-3-21(26,15-28)14-13-18-11-12-19(27(18)2)20(29)6-4-5-16-7-9-17(10-8-16)22(23,24)25/h7-12,28H,3-6,13-15,26H2,1-2H3
InChIKeyFTYCGLIUWYJLHV-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.28
Rot. Bonds10

About 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 23160112) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID23160112
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(N)(CO)CCc1ccc(C(=O)CCCc2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C22H29F3N2O2/c1-3-21(26,15-28)14-13-18-11-12-19(27(18)2)20(29)6-4-5-16-7-9-17(10-8-16)22(23,24)25/h7-12,28H,3-6,13-15,26H2,1-2H3
InChIKeyFTYCGLIUWYJLHV-UHFFFAOYSA-N
XLogP4.28
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 23160112) is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is CCC(N)(CO)CCc1ccc(C(=O)CCCc2ccc(C(F)(F)F)cc2)n1C.
What is the InChIKey of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is FTYCGLIUWYJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-3-21(26,15-28)14-13-18-11-12-19(27(18)2)20(29)6-4-5-16-7-9-17(10-8-16)22(23,24)25/h7-12,28H,3-6,13-15,26H2,1-2H3.
What are the key properties of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 410.48 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 23160112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).