1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one

C14H14F5N3OS — CID 164558584

IUPAC1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1CCCN1CCC(F)(F)C1
InChIInChI=1S/C14H14F5N3OS/c15-13(16)2-5-21(8-13)3-1-4-22-7-10(14(17,18)19)6-11(12(22)23)20-9-24/h6-7H,1-5,8H2
InChIKeyCWQDUKBPMNSNSG-UHFFFAOYSA-N
MW367.34 g/mol
LogP3.33
Rot. Bonds5

About 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one

1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164558584) has the molecular formula C14H14F5N3OS and a molecular weight of 367.34 g/mol. Its IUPAC name is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
PubChem CID164558584
Molecular FormulaC14H14F5N3OS
Molecular Weight367.34 g/mol
Exact Mass367.08
IUPAC Name1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1CCCN1CCC(F)(F)C1
InChIInChI=1S/C14H14F5N3OS/c15-13(16)2-5-21(8-13)3-1-4-22-7-10(14(17,18)19)6-11(12(22)23)20-9-24/h6-7H,1-5,8H2
InChIKeyCWQDUKBPMNSNSG-UHFFFAOYSA-N
XLogP3.33
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one (CID 164558584) is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one is O=c1c(N=C=S)cc(C(F)(F)F)cn1CCCN1CCC(F)(F)C1.
What is the InChIKey of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is CWQDUKBPMNSNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5N3OS/c15-13(16)2-5-21(8-13)3-1-4-22-7-10(14(17,18)19)6-11(12(22)23)20-9-24/h6-7H,1-5,8H2.
What are the key properties of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 367.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164558584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).