2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide

C20H20Cl2F3N5O2 — CID 110208767

IUPAC2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NC(=O)CCl
InChIInChI=1S/C20H20Cl2F3N5O2/c1-26-19(32)14-9-13(2-3-16(14)28-17(31)10-21)29-4-6-30(7-5-29)18-15(22)8-12(11-27-18)20(23,24)25/h2-3,8-9,11H,4-7,10H2,1H3,(H,26,32)(H,28,31)
InChIKeyBZCHOMIIQFISRH-UHFFFAOYSA-N
MW490.31 g/mol
LogP3.62
Rot. Bonds5

About 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide

2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 110208767) has the molecular formula C20H20Cl2F3N5O2 and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID110208767
Molecular FormulaC20H20Cl2F3N5O2
Molecular Weight490.31 g/mol
Exact Mass489.09
IUPAC Name2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NC(=O)CCl
InChIInChI=1S/C20H20Cl2F3N5O2/c1-26-19(32)14-9-13(2-3-16(14)28-17(31)10-21)29-4-6-30(7-5-29)18-15(22)8-12(11-27-18)20(23,24)25/h2-3,8-9,11H,4-7,10H2,1H3,(H,26,32)(H,28,31)
InChIKeyBZCHOMIIQFISRH-UHFFFAOYSA-N
XLogP3.62
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide (CID 110208767) is 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide is CNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NC(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is BZCHOMIIQFISRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N5O2/c1-26-19(32)14-9-13(2-3-16(14)28-17(31)10-21)29-4-6-30(7-5-29)18-15(22)8-12(11-27-18)20(23,24)25/h2-3,8-9,11H,4-7,10H2,1H3,(H,26,32)(H,28,31).
What are the key properties of 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide?
2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 490.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 110208767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).