4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide

C13H16F2N2O2S — CID 120947897

IUPAC4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
SMILESO=C(NCC1CNCC1O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H16F2N2O2S/c14-13(15)20-10-3-1-8(2-4-10)12(19)17-6-9-5-16-7-11(9)18/h1-4,9,11,13,16,18H,5-7H2,(H,17,19)
InChIKeyVRTODCFKNVBTEO-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.31
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide

4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide (PubChem CID 120947897) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
PubChem CID120947897
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
SMILESO=C(NCC1CNCC1O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H16F2N2O2S/c14-13(15)20-10-3-1-8(2-4-10)12(19)17-6-9-5-16-7-11(9)18/h1-4,9,11,13,16,18H,5-7H2,(H,17,19)
InChIKeyVRTODCFKNVBTEO-UHFFFAOYSA-N
XLogP1.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide (CID 120947897) is 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide is O=C(NCC1CNCC1O)c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
The InChIKey is VRTODCFKNVBTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c14-13(15)20-10-3-1-8(2-4-10)12(19)17-6-9-5-16-7-11(9)18/h1-4,9,11,13,16,18H,5-7H2,(H,17,19).
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide has a molecular weight of 302.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 120947897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).