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

C21H27F3N2O2 — CID 16722683

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCn1c(CCC(C)(N)CO)ccc1C(=O)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O2/c1-20(25,14-27)12-11-17-9-10-18(26(17)2)19(28)8-4-6-15-5-3-7-16(13-15)21(22,23)24/h3,5,7,9-10,13,27H,4,6,8,11-12,14,25H2,1-2H3
InChIKeyLJHVVXRESWWXSH-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.89
Rot. Bonds9

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

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 16722683) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID16722683
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCn1c(CCC(C)(N)CO)ccc1C(=O)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O2/c1-20(25,14-27)12-11-17-9-10-18(26(17)2)19(28)8-4-6-15-5-3-7-16(13-15)21(22,23)24/h3,5,7,9-10,13,27H,4,6,8,11-12,14,25H2,1-2H3
InChIKeyLJHVVXRESWWXSH-UHFFFAOYSA-N
XLogP3.89
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.89
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-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one (CID 16722683) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one is Cn1c(CCC(C)(N)CO)ccc1C(=O)CCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is LJHVVXRESWWXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-20(25,14-27)12-11-17-9-10-18(26(17)2)19(28)8-4-6-15-5-3-7-16(13-15)21(22,23)24/h3,5,7,9-10,13,27H,4,6,8,11-12,14,25H2,1-2H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 396.45 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 16722683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).