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

C16H20F3NO2S — CID 111484990

IUPACN-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)NCC1(O)CCSCC1
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)13-4-1-12(2-5-13)3-6-14(21)20-11-15(22)7-9-23-10-8-15/h1-2,4-5,22H,3,6-11H2,(H,20,21)
InChIKeyHXXPFYLJFDZMDZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.01
Rot. Bonds5

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

N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 111484990) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID111484990
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)NCC1(O)CCSCC1
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)13-4-1-12(2-5-13)3-6-14(21)20-11-15(22)7-9-23-10-8-15/h1-2,4-5,22H,3,6-11H2,(H,20,21)
InChIKeyHXXPFYLJFDZMDZ-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
CID 111484716
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111596950
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
CID 111484634
N-[(4-hydroxyoxan-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111486161
3-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 64867195
N-[(4-thiophen-2-yloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806746
N-[(4-phenyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806730
2-(4-chlorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484725
3-(4-fluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79039118
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 91817506

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 111484990) is N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1ccc(C(F)(F)F)cc1)NCC1(O)CCSCC1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HXXPFYLJFDZMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c17-16(18,19)13-4-1-12(2-5-13)3-6-14(21)20-11-15(22)7-9-23-10-8-15/h1-2,4-5,22H,3,6-11H2,(H,20,21).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 347.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 111484990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).