1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea

C20H21F4N3O — CID 55696395

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea
SMILESO=C(NCc1ccc(F)cc1C(F)(F)F)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C20H21F4N3O/c21-15-9-8-14(16(12-15)20(22,23)24)13-25-19(28)26-17-6-2-3-7-18(17)27-10-4-1-5-11-27/h2-3,6-9,12H,1,4-5,10-11,13H2,(H2,25,26,28)
InChIKeyTYVZGLCETHUHKJ-UHFFFAOYSA-N
MW395.40 g/mol
LogP5.16
Rot. Bonds4

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea (PubChem CID 55696395) has the molecular formula C20H21F4N3O and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea
PubChem CID55696395
Molecular FormulaC20H21F4N3O
Molecular Weight395.40 g/mol
Exact Mass395.16
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea
SMILESO=C(NCc1ccc(F)cc1C(F)(F)F)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C20H21F4N3O/c21-15-9-8-14(16(12-15)20(22,23)24)13-25-19(28)26-17-6-2-3-7-18(17)27-10-4-1-5-11-27/h2-3,6-9,12H,1,4-5,10-11,13H2,(H2,25,26,28)
InChIKeyTYVZGLCETHUHKJ-UHFFFAOYSA-N
XLogP5.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51046194
1-(2-fluorophenyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 46485730
1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899
2-(2-fluorophenyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 7492204
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889701
N-(2-pyrrolidin-1-ylphenyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 39095289
2,2-difluoro-N-(2-piperidin-1-ylphenyl)acetamide
CID 103600704
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-phenylpyrazol-3-yl)urea
CID 55696108
1-propyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47107994
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111572950
3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122075300

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea (CID 55696395) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea is O=C(NCc1ccc(F)cc1C(F)(F)F)Nc1ccccc1N1CCCCC1.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea?
The InChIKey is TYVZGLCETHUHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O/c21-15-9-8-14(16(12-15)20(22,23)24)13-25-19(28)26-17-6-2-3-7-18(17)27-10-4-1-5-11-27/h2-3,6-9,12H,1,4-5,10-11,13H2,(H2,25,26,28).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea has a molecular weight of 395.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 55696395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).