N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H16F2N2O2S — CID 72691279

IUPACN-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(SC(F)F)c1)N1CCCC1CO
InChIInChI=1S/C13H16F2N2O2S/c14-12(15)20-11-5-1-3-9(7-11)16-13(19)17-6-2-4-10(17)8-18/h1,3,5,7,10,12,18H,2,4,6,8H2,(H,16,19)
InChIKeyJIUFACSHFJYKEM-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.99
Rot. Bonds4

About N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 72691279) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID72691279
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(SC(F)F)c1)N1CCCC1CO
InChIInChI=1S/C13H16F2N2O2S/c14-12(15)20-11-5-1-3-9(7-11)16-13(19)17-6-2-4-10(17)8-18/h1,3,5,7,10,12,18H,2,4,6,8H2,(H,16,19)
InChIKeyJIUFACSHFJYKEM-UHFFFAOYSA-N
XLogP2.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
(2S)-2-(hydroxymethyl)-N-[3-(3-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
CID 72849322
(2S)-N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104603
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005
2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61181332
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
N-[3-(difluoromethylsulfanyl)phenyl]-3-(2,4-dioxopyrimidin-1-yl)piperidine-1-carboxamide
CID 167865097

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 72691279) is N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1cccc(SC(F)F)c1)N1CCCC1CO.
What is the InChIKey of N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is JIUFACSHFJYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c14-12(15)20-11-5-1-3-9(7-11)16-13(19)17-6-2-4-10(17)8-18/h1,3,5,7,10,12,18H,2,4,6,8H2,(H,16,19).
What are the key properties of N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 302.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethylsulfanyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 72691279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).