2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea

C13H17ClF3N5O — CID 3822186

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea
SMILESNC(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H17ClF3N5O/c14-10-7-9(13(15,16)17)8-20-11(10)22-5-3-21(4-6-22)2-1-19-12(18)23/h7-8H,1-6H2,(H3,18,19,23)
InChIKeyHAGHPWILLWSQLZ-UHFFFAOYSA-N
MW351.76 g/mol
LogP1.54
Rot. Bonds4

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea (PubChem CID 3822186) has the molecular formula C13H17ClF3N5O and a molecular weight of 351.76 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea
PubChem CID3822186
Molecular FormulaC13H17ClF3N5O
Molecular Weight351.76 g/mol
Exact Mass351.11
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea
SMILESNC(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H17ClF3N5O/c14-10-7-9(13(15,16)17)8-20-11(10)22-5-3-21(4-6-22)2-1-19-12(18)23/h7-8H,1-6H2,(H3,18,19,23)
InChIKeyHAGHPWILLWSQLZ-UHFFFAOYSA-N
XLogP1.54
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea (CID 3822186) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea is NC(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea?
The InChIKey is HAGHPWILLWSQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N5O/c14-10-7-9(13(15,16)17)8-20-11(10)22-5-3-21(4-6-22)2-1-19-12(18)23/h7-8H,1-6H2,(H3,18,19,23).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea has a molecular weight of 351.76 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylurea is sourced from PubChem (CID 3822186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).