1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C16H22F3N3O2S — CID 72859082

IUPAC1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCOCCN1CCC(CNC(=O)Nc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C16H22F3N3O2S/c1-24-9-8-22-7-6-12(11-22)10-20-15(23)21-13-2-4-14(5-3-13)25-16(17,18)19/h2-5,12H,6-11H2,1H3,(H2,20,21,23)
InChIKeyKVJJWSOQINDKJK-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.39
Rot. Bonds7

About 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 72859082) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID72859082
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC Name1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCOCCN1CCC(CNC(=O)Nc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C16H22F3N3O2S/c1-24-9-8-22-7-6-12(11-22)10-20-15(23)21-13-2-4-14(5-3-13)25-16(17,18)19/h2-5,12H,6-11H2,1H3,(H2,20,21,23)
InChIKeyKVJJWSOQINDKJK-UHFFFAOYSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea 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

CID 14809143
CID 14809143
CID 47032731
CID 47032731
CID 71856069
CID 71856069
CID 71856070
CID 71856070
CID 71991859
CID 71991859
CID 71991865
CID 71991865
CID 72866822
CID 72866822
CID 72903417
CID 72903417
CID 91905731
CID 91905731
CID 45891394
CID 45891394
CID 118789057
CID 118789057
CID 57775372
CID 57775372

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 72859082) is 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is COCCN1CCC(CNC(=O)Nc2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is KVJJWSOQINDKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-24-9-8-22-7-6-12(11-22)10-20-15(23)21-13-2-4-14(5-3-13)25-16(17,18)19/h2-5,12H,6-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 377.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 72859082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).