2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C14H16ClF3N2O2S — CID 4968398

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCC1CCCO1
InChIInChI=1S/C14H16ClF3N2O2S/c1-8(12(21)19-7-10-3-2-4-22-10)23-13-11(15)5-9(6-20-13)14(16,17)18/h5-6,8,10H,2-4,7H2,1H3,(H,19,21)
InChIKeyPFWWXYAMMGJVIH-UHFFFAOYSA-N
MW368.81 g/mol
LogP3.53
Rot. Bonds5

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 4968398) has the molecular formula C14H16ClF3N2O2S and a molecular weight of 368.81 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID4968398
Molecular FormulaC14H16ClF3N2O2S
Molecular Weight368.81 g/mol
Exact Mass368.06
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCC1CCCO1
InChIInChI=1S/C14H16ClF3N2O2S/c1-8(12(21)19-7-10-3-2-4-22-10)23-13-11(15)5-9(6-20-13)14(16,17)18/h5-6,8,10H,2-4,7H2,1H3,(H,19,21)
InChIKeyPFWWXYAMMGJVIH-UHFFFAOYSA-N
XLogP3.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 4968398) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is CC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is PFWWXYAMMGJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2S/c1-8(12(21)19-7-10-3-2-4-22-10)23-13-11(15)5-9(6-20-13)14(16,17)18/h5-6,8,10H,2-4,7H2,1H3,(H,19,21).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 368.81 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 4968398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).