1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

C16H18F3N3O2S — CID 52653379

IUPAC1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCCN(Cc1cccs1)C(=O)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2S/c1-2-22(10-13-4-3-7-25-13)15(23)21-9-12-5-6-20-14(8-12)24-11-16(17,18)19/h3-8H,2,9-11H2,1H3,(H,21,23)
InChIKeyOYADZJCARXSZQX-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.82
Rot. Bonds7

About 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (PubChem CID 52653379) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
PubChem CID52653379
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCCN(Cc1cccs1)C(=O)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2S/c1-2-22(10-13-4-3-7-25-13)15(23)21-9-12-5-6-20-14(8-12)24-11-16(17,18)19/h3-8H,2,9-11H2,1H3,(H,21,23)
InChIKeyOYADZJCARXSZQX-UHFFFAOYSA-N
XLogP3.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 52547446
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111673802
3-[ethyl(methyl)amino]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pentanamide
CID 171787163
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 55794944
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
2-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 110014086
N-ethyl-2-fluoro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 107358620
3-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
CID 60614756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (CID 52653379) is 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is CCN(Cc1cccs1)C(=O)NCc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The InChIKey is OYADZJCARXSZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-2-22(10-13-4-3-7-25-13)15(23)21-9-12-5-6-20-14(8-12)24-11-16(17,18)19/h3-8H,2,9-11H2,1H3,(H,21,23).
What are the key properties of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 373.40 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 52653379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).