3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide

C13H15F3N2O3S — CID 111840773

IUPAC3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)C(F)(F)F)cc1)N1CCC(CO)C1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)22(21)11-3-1-10(2-4-11)17-12(20)18-6-5-9(7-18)8-19/h1-4,9,19H,5-8H2,(H,17,20)
InChIKeyPOSOTESRXKHJSU-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.16
Rot. Bonds3

About 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 111840773) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID111840773
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)C(F)(F)F)cc1)N1CCC(CO)C1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)22(21)11-3-1-10(2-4-11)17-12(20)18-6-5-9(7-18)8-19/h1-4,9,19H,5-8H2,(H,17,20)
InChIKeyPOSOTESRXKHJSU-UHFFFAOYSA-N
XLogP2.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 125139496
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
4-[(2R)-oxolane-2-carbonyl]-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]piperazine-1-carboxamide
CID 96529164
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75451518
3-(hydroxymethyl)-N-[4-(phenylmethoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 111475189
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443142
N-[3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443095
3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
CID 111443082
4-(hydroxymethyl)-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 111486727
2-[4-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]acetic acid
CID 61200700
5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 112626767

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide (CID 111840773) is 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(S(=O)C(F)(F)F)cc1)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is POSOTESRXKHJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)22(21)11-3-1-10(2-4-11)17-12(20)18-6-5-9(7-18)8-19/h1-4,9,19H,5-8H2,(H,17,20).
What are the key properties of 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111840773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).