3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide

C18H16ClF3N2O3S — CID 18279491

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2O3S/c19-13-8-12(18(20,21)22)9-24-17(13)28-6-5-23-16(25)4-2-11-1-3-14-15(7-11)27-10-26-14/h1,3,7-9H,2,4-6,10H2,(H,23,25)
InChIKeyCZBUQAZIDHWNPA-UHFFFAOYSA-N
MW432.85 g/mol
LogP4.32
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide (PubChem CID 18279491) has the molecular formula C18H16ClF3N2O3S and a molecular weight of 432.85 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide
PubChem CID18279491
Molecular FormulaC18H16ClF3N2O3S
Molecular Weight432.85 g/mol
Exact Mass432.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2O3S/c19-13-8-12(18(20,21)22)9-24-17(13)28-6-5-23-16(25)4-2-11-1-3-14-15(7-11)27-10-26-14/h1,3,7-9H,2,4-6,10H2,(H,23,25)
InChIKeyCZBUQAZIDHWNPA-UHFFFAOYSA-N
XLogP4.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4965222
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 2099243
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26373641
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214507
2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 24611053
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4851947

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide (CID 18279491) is 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)NCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide?
The InChIKey is CZBUQAZIDHWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3S/c19-13-8-12(18(20,21)22)9-24-17(13)28-6-5-23-16(25)4-2-11-1-3-14-15(7-11)27-10-26-14/h1,3,7-9H,2,4-6,10H2,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide has a molecular weight of 432.85 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide is sourced from PubChem (CID 18279491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).