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

C22H29F3N2O2 — CID 23031392

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one
SMILESCn1c(CCC(C)(N)CO)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N2O2/c1-21(26,15-28)13-12-18-10-11-19(27(18)2)20(29)9-4-3-6-16-7-5-8-17(14-16)22(23,24)25/h5,7-8,10-11,14,28H,3-4,6,9,12-13,15,26H2,1-2H3
InChIKeyUHJAKQJXHPUMEW-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.28
Rot. Bonds10

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

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 23031392) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID23031392
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one
SMILESCn1c(CCC(C)(N)CO)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N2O2/c1-21(26,15-28)13-12-18-10-11-19(27(18)2)20(29)9-4-3-6-16-7-5-8-17(14-16)22(23,24)25/h5,7-8,10-11,14,28H,3-4,6,9,12-13,15,26H2,1-2H3
InChIKeyUHJAKQJXHPUMEW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one (CID 23031392) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one is Cn1c(CCC(C)(N)CO)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is UHJAKQJXHPUMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-21(26,15-28)13-12-18-10-11-19(27(18)2)20(29)9-4-3-6-16-7-5-8-17(14-16)22(23,24)25/h5,7-8,10-11,14,28H,3-4,6,9,12-13,15,26H2,1-2H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-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-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 23031392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).