3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide

C16H17F3N2O2 — CID 111443616

IUPAC3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC(CO)C1
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)14-5-1-3-12(9-14)4-2-7-20-15(23)21-8-6-13(10-21)11-22/h1,3,5,9,13,22H,6-8,10-11H2,(H,20,23)
InChIKeyRAOVABVKOBQSFV-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.08
Rot. Bonds2

About 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide (PubChem CID 111443616) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
PubChem CID111443616
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC(CO)C1
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)14-5-1-3-12(9-14)4-2-7-20-15(23)21-8-6-13(10-21)11-22/h1,3,5,9,13,22H,6-8,10-11H2,(H,20,23)
InChIKeyRAOVABVKOBQSFV-UHFFFAOYSA-N
XLogP2.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
CID 112818112
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
CID 112834980
4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
CID 112818121
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate
CID 42935459
4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818106
4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818111
N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996401
3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111997217
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 97223598

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide (CID 111443616) is 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide?
The InChIKey is RAOVABVKOBQSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c17-16(18,19)14-5-1-3-12(9-14)4-2-7-20-15(23)21-8-6-13(10-21)11-22/h1,3,5,9,13,22H,6-8,10-11H2,(H,20,23).
What are the key properties of 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide has a molecular weight of 326.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).