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

C16H12ClF3N2O3S — CID 4968845

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClF3N2O3S/c1-8(26-15-11(17)4-9(6-21-15)16(18,19)20)14(23)22-10-2-3-12-13(5-10)25-7-24-12/h2-6,8H,7H2,1H3,(H,22,23)
InChIKeyPHQRTARQPPSHTH-UHFFFAOYSA-N
MW404.80 g/mol
LogP4.60
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 4968845) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID4968845
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClF3N2O3S/c1-8(26-15-11(17)4-9(6-21-15)16(18,19)20)14(23)22-10-2-3-12-13(5-10)25-7-24-12/h2-6,8H,7H2,1H3,(H,22,23)
InChIKeyPHQRTARQPPSHTH-UHFFFAOYSA-N
XLogP4.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (CID 4968845) is N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is CC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is PHQRTARQPPSHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c1-8(26-15-11(17)4-9(6-21-15)16(18,19)20)14(23)22-10-2-3-12-13(5-10)25-7-24-12/h2-6,8H,7H2,1H3,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 404.80 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 4968845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).