3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid

C16H16F3NO3S — CID 167768142

IUPAC3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)CC(NCc1cc(CO)cc(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C16H16F3NO3S/c17-16(18,19)13-4-10(3-11(5-13)8-21)7-20-14(6-15(22)23)12-1-2-24-9-12/h1-5,9,14,20-21H,6-8H2,(H,22,23)
InChIKeyZZKAKPMBNUJIAK-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.56
Rot. Bonds7

About 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid

3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 167768142) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID167768142
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)CC(NCc1cc(CO)cc(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C16H16F3NO3S/c17-16(18,19)13-4-10(3-11(5-13)8-21)7-20-14(6-15(22)23)12-1-2-24-9-12/h1-5,9,14,20-21H,6-8H2,(H,22,23)
InChIKeyZZKAKPMBNUJIAK-UHFFFAOYSA-N
XLogP3.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779420
(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid
CID 99779430
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide
CID 58913313
2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-thiophen-3-ylethanol
CID 103823528
3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 167968116
1-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 53274741
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779424
(3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779423
(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99796637
N-methyl-1-thiophen-3-yl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 62114391
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid (CID 167768142) is 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid is O=C(O)CC(NCc1cc(CO)cc(C(F)(F)F)c1)c1ccsc1.
What is the InChIKey of 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is ZZKAKPMBNUJIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c17-16(18,19)13-4-10(3-11(5-13)8-21)7-20-14(6-15(22)23)12-1-2-24-9-12/h1-5,9,14,20-21H,6-8H2,(H,22,23).
What are the key properties of 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid?
3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 359.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 167768142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).