N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C14H19FN2OS — CID 71971902

IUPACN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCCC1
InChIInChI=1S/C14H19FN2OS/c1-19-10-12-8-13(15)5-4-11(12)9-16-14(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,16,18)
InChIKeyKQSKYXIMTQONAQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.99
Rot. Bonds4

About N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide

N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 71971902) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID71971902
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCCC1
InChIInChI=1S/C14H19FN2OS/c1-19-10-12-8-13(15)5-4-11(12)9-16-14(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,16,18)
InChIKeyKQSKYXIMTQONAQ-UHFFFAOYSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3241808
N-hexyl-1,3-dihydroisoindole-2-carboxamide
CID 57509978
N-octyl-1,3-dihydroisoindole-2-carboxamide
CID 57509979
(4S)-1-(2-methylsulfanylethyl)-4-phenylimidazolidin-2-one
CID 155543700
(4S)-1-(2-methylsulfinylethyl)-4-phenylimidazolidin-2-one
CID 155543779
1-[1-(3,4-Difluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 45829696
N-(4-fluorobenzyl)-2-(2-methylphenyl)-1-pyrrolidinecarboxamide
CID 45924840
[2-(3-fluorophenyl)pyrrolidinyl]-N-(methylethyl)carboxamide
CID 45924903
3-Tert-butyl-1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea
CID 46137465
2-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47238327
2-(3-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47326397
3-(4-Fluorobenzyl)-1-propyl-1-(thiophen-3-ylmethyl)urea
CID 49716951

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 71971902) is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CSCc1cc(F)ccc1CNC(=O)N1CCCC1.
What is the InChIKey of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is KQSKYXIMTQONAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-19-10-12-8-13(15)5-4-11(12)9-16-14(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,16,18).
What are the key properties of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 282.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71971902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).