3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C29H30FNO3S — CID 58438696

IUPAC3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(CF)(C(=O)O)C2)CCc2cc(OCc3cc(-c4ccccc4)c(C)s3)ccc21
InChIInChI=1S/C29H30FNO3S/c1-19-23(14-31-17-29(16-30,18-31)28(32)33)9-8-22-12-24(10-11-26(19)22)34-15-25-13-27(20(2)35-25)21-6-4-3-5-7-21/h3-7,10-13H,8-9,14-18H2,1-2H3,(H,32,33)
InChIKeyBURUSCHMDDPUCL-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.38
Rot. Bonds8

About 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 58438696) has the molecular formula C29H30FNO3S and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID58438696
Molecular FormulaC29H30FNO3S
Molecular Weight491.63 g/mol
Exact Mass491.19
IUPAC Name3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(CF)(C(=O)O)C2)CCc2cc(OCc3cc(-c4ccccc4)c(C)s3)ccc21
InChIInChI=1S/C29H30FNO3S/c1-19-23(14-31-17-29(16-30,18-31)28(32)33)9-8-22-12-24(10-11-26(19)22)34-15-25-13-27(20(2)35-25)21-6-4-3-5-7-21/h3-7,10-13H,8-9,14-18H2,1-2H3,(H,32,33)
InChIKeyBURUSCHMDDPUCL-UHFFFAOYSA-N
XLogP6.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 58438696) is 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(CF)(C(=O)O)C2)CCc2cc(OCc3cc(-c4ccccc4)c(C)s3)ccc21.
What is the InChIKey of 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BURUSCHMDDPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO3S/c1-19-23(14-31-17-29(16-30,18-31)28(32)33)9-8-22-12-24(10-11-26(19)22)34-15-25-13-27(20(2)35-25)21-6-4-3-5-7-21/h3-7,10-13H,8-9,14-18H2,1-2H3,(H,32,33).
What are the key properties of 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 491.63 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58438696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).