1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H23F3N6O2 — CID 53085163

IUPAC1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1nnc2cc(C(=O)N3CCCCC3)ccc21)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O2/c23-22(24,25)16-6-2-3-7-17(16)27-21(33)26-10-13-31-19-9-8-15(14-18(19)28-29-31)20(32)30-11-4-1-5-12-30/h2-3,6-9,14H,1,4-5,10-13H2,(H2,26,27,33)
InChIKeyOUFLIHNQUPREGK-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.90
Rot. Bonds5

About 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 53085163) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID53085163
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1nnc2cc(C(=O)N3CCCCC3)ccc21)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O2/c23-22(24,25)16-6-2-3-7-17(16)27-21(33)26-10-13-31-19-9-8-15(14-18(19)28-29-31)20(32)30-11-4-1-5-12-30/h2-3,6-9,14H,1,4-5,10-13H2,(H2,26,27,33)
InChIKeyOUFLIHNQUPREGK-UHFFFAOYSA-N
XLogP3.90
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 20974870
1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
CID 53120969
ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate
CID 53085172
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849
1-(2-ethylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 20974914
methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate
CID 20974931
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
[4-(benzotriazol-1-ylmethylamino)phenyl]-piperidin-1-ylmethanone
CID 12669213
2-[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022419
dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53084988
(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849984

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 53085163) is 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCn1nnc2cc(C(=O)N3CCCCC3)ccc21)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is OUFLIHNQUPREGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c23-22(24,25)16-6-2-3-7-17(16)27-21(33)26-10-13-31-19-9-8-15(14-18(19)28-29-31)20(32)30-11-4-1-5-12-30/h2-3,6-9,14H,1,4-5,10-13H2,(H2,26,27,33).
What are the key properties of 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 460.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 53085163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).