N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H21F3N2O2 — CID 106161314

IUPACN-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(CO)CCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H21F3N2O2/c1-9(7-18)3-2-5-17-10(19)11(12(13,14)15)4-6-16-8-11/h9,16,18H,2-8H2,1H3,(H,17,19)
InChIKeyYBJLLCLBTNGTRG-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.05
Rot. Bonds6

About N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 106161314) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID106161314
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC NameN-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(CO)CCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H21F3N2O2/c1-9(7-18)3-2-5-17-10(19)11(12(13,14)15)4-6-16-8-11/h9,16,18H,2-8H2,1H3,(H,17,19)
InChIKeyYBJLLCLBTNGTRG-UHFFFAOYSA-N
XLogP1.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 106161314) is N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(CO)CCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is YBJLLCLBTNGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-9(7-18)3-2-5-17-10(19)11(12(13,14)15)4-6-16-8-11/h9,16,18H,2-8H2,1H3,(H,17,19).
What are the key properties of N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 282.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 106161314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).