N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide

C16H20F3NO2S — CID 72717987

IUPACN-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCSC1
InChIInChI=1S/C16H20F3NO2S/c1-22-15(8-9-23-11-15)10-20-14(21)7-4-12-2-5-13(6-3-12)16(17,18)19/h2-3,5-6H,4,7-11H2,1H3,(H,20,21)
InChIKeyIAYUKLIMVRLFKB-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.28
Rot. Bonds6

About N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 72717987) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID72717987
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC NameN-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCSC1
InChIInChI=1S/C16H20F3NO2S/c1-22-15(8-9-23-11-15)10-20-14(21)7-4-12-2-5-13(6-3-12)16(17,18)19/h2-3,5-6H,4,7-11H2,1H3,(H,20,21)
InChIKeyIAYUKLIMVRLFKB-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 72717987) is N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCSC1.
What is the InChIKey of N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is IAYUKLIMVRLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-22-15(8-9-23-11-15)10-20-14(21)7-4-12-2-5-13(6-3-12)16(17,18)19/h2-3,5-6H,4,7-11H2,1H3,(H,20,21).
What are the key properties of N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 347.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 72717987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).