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

C21H29FN2O2 — CID 23160168

IUPAC1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCCC(N)(CO)CCc1ccc(C(=O)CCCc2ccc(F)cc2)n1C
InChIInChI=1S/C21H29FN2O2/c1-3-21(23,15-25)14-13-18-11-12-19(24(18)2)20(26)6-4-5-16-7-9-17(22)10-8-16/h7-12,25H,3-6,13-15,23H2,1-2H3
InChIKeyOAVRVPPJXDMVRM-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.40
Rot. Bonds10

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

1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 23160168) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID23160168
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCCC(N)(CO)CCc1ccc(C(=O)CCCc2ccc(F)cc2)n1C
InChIInChI=1S/C21H29FN2O2/c1-3-21(23,15-25)14-13-18-11-12-19(24(18)2)20(26)6-4-5-16-7-9-17(22)10-8-16/h7-12,25H,3-6,13-15,23H2,1-2H3
InChIKeyOAVRVPPJXDMVRM-UHFFFAOYSA-N
XLogP3.40
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.40
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-fluorophenyl)butan-1-one?
The IUPAC name of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one (CID 23160168) is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one is CCC(N)(CO)CCc1ccc(C(=O)CCCc2ccc(F)cc2)n1C.
What is the InChIKey of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is OAVRVPPJXDMVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-3-21(23,15-25)14-13-18-11-12-19(24(18)2)20(26)6-4-5-16-7-9-17(22)10-8-16/h7-12,25H,3-6,13-15,23H2,1-2H3.
What are the key properties of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one?
1-[5-[3-amino-3-(hydroxymethyl)pentyl]-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 360.47 g/mol, XLogP of 3.40, 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-fluorophenyl)butan-1-one is sourced from PubChem (CID 23160168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).