1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H22F3N3O — CID 108992236

IUPAC1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H22F3N3O/c1-14-9-11-26(12-10-14)18-7-5-16(6-8-18)24-19(27)25-17-4-2-3-15(13-17)20(21,22)23/h2-8,13-14H,9-12H2,1H3,(H2,24,25,27)
InChIKeySQTMPNCYOHQZLJ-UHFFFAOYSA-N
MW377.41 g/mol
LogP5.59
Rot. Bonds3

About 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 108992236) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID108992236
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H22F3N3O/c1-14-9-11-26(12-10-14)18-7-5-16(6-8-18)24-19(27)25-17-4-2-3-15(13-17)20(21,22)23/h2-8,13-14H,9-12H2,1H3,(H2,24,25,27)
InChIKeySQTMPNCYOHQZLJ-UHFFFAOYSA-N
XLogP5.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzamide
CID 48748137
2-(4-methylpiperidin-1-yl)-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108501324
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991879
4-(4-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 109146317
N'-(3-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986740
1-[4-(4-methoxypiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71809702
2-[4-(4-methylpiperidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009809
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-(4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 37475260
1-(3-chloro-4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991943
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54830576
(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 108992236) is 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC1CCN(c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SQTMPNCYOHQZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-14-9-11-26(12-10-14)18-7-5-16(6-8-18)24-19(27)25-17-4-2-3-15(13-17)20(21,22)23/h2-8,13-14H,9-12H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 377.41 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108992236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).