3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C16H21F3N2O3 — CID 111442987

IUPAC3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(CO)C1
InChIInChI=1S/C16H21F3N2O3/c1-2-7-24-14-4-3-12(16(17,18)19)8-13(14)20-15(23)21-6-5-11(9-21)10-22/h3-4,8,11,22H,2,5-7,9-10H2,1H3,(H,20,23)
InChIKeyXJDJTKXHMMYQNV-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.34
Rot. Bonds5

About 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 111442987) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID111442987
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(CO)C1
InChIInChI=1S/C16H21F3N2O3/c1-2-7-24-14-4-3-12(16(17,18)19)8-13(14)20-15(23)21-6-5-11(9-21)10-22/h3-4,8,11,22H,2,5-7,9-10H2,1H3,(H,20,23)
InChIKeyXJDJTKXHMMYQNV-UHFFFAOYSA-N
XLogP3.34
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431517
1-(2-methylpropanoyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 30747986
3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074053
1-(2-phenoxyacetyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55630582
3,3-dimethyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]butanamide
CID 112765185
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202
1-(4-chlorobenzoyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26175419
2-methylsulfanyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 112765166
1-(3-methylpiperidin-1-yl)-2-[2-propoxy-5-(trifluoromethyl)anilino]ethanone
CID 55437070
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
1-(1-methyl-6-oxopiperidin-3-yl)-3-[2-propoxy-5-(trifluoromethyl)phenyl]urea
CID 166211547
1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 33228480

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 111442987) is 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CCCOc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is XJDJTKXHMMYQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-2-7-24-14-4-3-12(16(17,18)19)8-13(14)20-15(23)21-6-5-11(9-21)10-22/h3-4,8,11,22H,2,5-7,9-10H2,1H3,(H,20,23).
What are the key properties of 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111442987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).