N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide

C14H19FN2OS — CID 119683976

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1CCNC1
InChIInChI=1S/C14H19FN2OS/c15-12-2-4-13(5-3-12)19-9-1-7-17-14(18)11-6-8-16-10-11/h2-5,11,16H,1,6-10H2,(H,17,18)
InChIKeyIYVFKEZXAAYVAD-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.03
Rot. Bonds6

About N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide

N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide (PubChem CID 119683976) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide
PubChem CID119683976
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1CCNC1
InChIInChI=1S/C14H19FN2OS/c15-12-2-4-13(5-3-12)19-9-1-7-17-14(18)11-6-8-16-10-11/h2-5,11,16H,1,6-10H2,(H,17,18)
InChIKeyIYVFKEZXAAYVAD-UHFFFAOYSA-N
XLogP2.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 115159581
1-(3,4-difluorophenyl)sulfonyl-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-4-carboxamide
CID 26635658
N-(3-anilinopropyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 119867816
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-propanoylpiperidine-2-carboxamide
CID 55966394
N-(2-fluoroethyl)pyrrolidine-3-carboxamide
CID 76624204
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856
N-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119781584
N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 16769811
N-(2-fluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 87325134
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 27802420
N-[2-[(4-fluorobenzoyl)amino]ethyl]piperidine-3-carboxamide;hydrochloride
CID 119299562
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]piperidine-3-carboxamide
CID 119896338

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide (CID 119683976) is N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide is O=C(NCCCSc1ccc(F)cc1)C1CCNC1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide?
The InChIKey is IYVFKEZXAAYVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-12-2-4-13(5-3-12)19-9-1-7-17-14(18)11-6-8-16-10-11/h2-5,11,16H,1,6-10H2,(H,17,18).
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide has a molecular weight of 282.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119683976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).