1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

C24H28F3N5O3 — CID 55794944

IUPAC1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCCOc1ccc(CN(CCCn2ccnc2)C(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N5O3/c1-2-34-21-6-4-19(5-7-21)16-32(12-3-11-31-13-10-28-18-31)23(33)30-15-20-8-9-29-22(14-20)35-17-24(25,26)27/h4-10,13-14,18H,2-3,11-12,15-17H2,1H3,(H,30,33)
InChIKeyXFHZKSFOBIAQMA-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.42
Rot. Bonds12

About 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (PubChem CID 55794944) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
PubChem CID55794944
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCCOc1ccc(CN(CCCn2ccnc2)C(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N5O3/c1-2-34-21-6-4-19(5-7-21)16-32(12-3-11-31-13-10-28-18-31)23(33)30-15-20-8-9-29-22(14-20)35-17-24(25,26)27/h4-10,13-14,18H,2-3,11-12,15-17H2,1H3,(H,30,33)
InChIKeyXFHZKSFOBIAQMA-UHFFFAOYSA-N
XLogP4.42
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)urea
CID 55766950
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
3-ethyl-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699795
N-[(4-ethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-3-carboxamide
CID 112805655
1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 52653379
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871302
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
3-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699799
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826138
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
2-(4-ethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37426208

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (CID 55794944) is 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is CCOc1ccc(CN(CCCn2ccnc2)C(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The InChIKey is XFHZKSFOBIAQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-2-34-21-6-4-19(5-7-21)16-32(12-3-11-31-13-10-28-18-31)23(33)30-15-20-8-9-29-22(14-20)35-17-24(25,26)27/h4-10,13-14,18H,2-3,11-12,15-17H2,1H3,(H,30,33).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 491.51 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 55794944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).