5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine

C22H22F3NOS — CID 141148336

IUPAC5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine
SMILESCC(C)(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1cccs1
InChIInChI=1S/C22H22F3NOS/c1-21(2,3)13-19(20-5-4-12-28-20)27-17-10-11-18(26-14-17)15-6-8-16(9-7-15)22(23,24)25/h4-12,14,19H,13H2,1-3H3
InChIKeyXMGYZMXDCNKVLP-UHFFFAOYSA-N
MW405.49 g/mol
LogP7.39
Rot. Bonds5

About 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine

5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 141148336) has the molecular formula C22H22F3NOS and a molecular weight of 405.49 g/mol. Its IUPAC name is 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID141148336
Molecular FormulaC22H22F3NOS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine
SMILESCC(C)(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1cccs1
InChIInChI=1S/C22H22F3NOS/c1-21(2,3)13-19(20-5-4-12-28-20)27-17-10-11-18(26-14-17)15-6-8-16(9-7-15)22(23,24)25/h4-12,14,19H,13H2,1-3H3
InChIKeyXMGYZMXDCNKVLP-UHFFFAOYSA-N
XLogP7.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine 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

3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-thiophen-2-yl-pyridine
CID 15480240
(+)-(R)-2-(3-(1-(3-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884120
4-[5-(Piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile
CID 127028663
7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134807446
US10941138, Example 1
CID 135145346
US10941138, Example 94
CID 135178796
3-[3-Methoxy-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyridine
CID 11551745
2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]pyridine
CID 162658063
2-[2-(4-Methoxyphenyl)ethoxy]-3-thiophen-3-ylpyrazine
CID 172433963
2-Benzhydryloxy-3-thiophen-3-ylpyrazine
CID 172434096
2-(2-Phenoxyethoxy)-3-thiophen-3-ylpyrazine
CID 172434670
2-(2-Methoxyphenyl)-3-(thiophen-2-ylmethoxy)pyrazine
CID 172437297

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine (CID 141148336) is 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine is CC(C)(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1cccs1.
What is the InChIKey of 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is XMGYZMXDCNKVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NOS/c1-21(2,3)13-19(20-5-4-12-28-20)27-17-10-11-18(26-14-17)15-6-8-16(9-7-15)22(23,24)25/h4-12,14,19H,13H2,1-3H3.
What are the key properties of 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine?
5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 405.49 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-1-thiophen-2-ylbutoxy)-2-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 141148336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).