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

C22H24F3NO2S — CID 72717046

IUPACN-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C22H24F3NO2S/c23-22(24,25)18-9-6-17(7-10-18)8-11-20(27)26-16-21(12-14-28-15-13-21)29-19-4-2-1-3-5-19/h1-7,9-10H,8,11-16H2,(H,26,27)
InChIKeySNDQNHCKDGNJHO-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.10
Rot. Bonds7

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

N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 72717046) has the molecular formula C22H24F3NO2S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID72717046
Molecular FormulaC22H24F3NO2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C22H24F3NO2S/c23-22(24,25)18-9-6-17(7-10-18)8-11-20(27)26-16-21(12-14-28-15-13-21)29-19-4-2-1-3-5-19/h1-7,9-10H,8,11-16H2,(H,26,27)
InChIKeySNDQNHCKDGNJHO-UHFFFAOYSA-N
XLogP5.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
N-[(4-phenyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806730
N-[(4-thiophen-2-yloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806746
N-[(4-phenylsulfanyloxan-4-yl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90604873
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
2-naphthalen-2-yloxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]acetamide
CID 90523286
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
N-[(4-hydroxyoxan-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111486161
3-(4-fluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79039118
3-(2-aminophenyl)-N-[(1-phenylsulfanylcyclopropyl)methyl]propanamide
CID 120610683
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 72717046) is N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1ccc(C(F)(F)F)cc1)NCC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is SNDQNHCKDGNJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2S/c23-22(24,25)18-9-6-17(7-10-18)8-11-20(27)26-16-21(12-14-28-15-13-21)29-19-4-2-1-3-5-19/h1-7,9-10H,8,11-16H2,(H,26,27).
What are the key properties of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 423.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 72717046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).