4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride

C19H23ClF3N3O3 — CID 153489978

IUPAC4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride
SMILES[2H]C1([2H])CC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)Cl)CC([2H])([2H])O1
InChIInChI=1S/C19H23ClF3N3O3/c1-24-6-8-25(9-7-24)14-2-3-15(17(20)27)16(12-14)26(18(28)19(21,22)23)13-4-10-29-11-5-13/h2-3,12-13H,4-11H2,1H3/i10D2,11D2
InChIKeyLLELYBOBWUIICJ-MKQHWYKPSA-N
MW437.88 g/mol
LogP2.89
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride

4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride (PubChem CID 153489978) has the molecular formula C19H23ClF3N3O3 and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride
PubChem CID153489978
Molecular FormulaC19H23ClF3N3O3
Molecular Weight437.88 g/mol
Exact Mass437.16
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride
SMILES[2H]C1([2H])CC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)Cl)CC([2H])([2H])O1
InChIInChI=1S/C19H23ClF3N3O3/c1-24-6-8-25(9-7-24)14-2-3-15(17(20)27)16(12-14)26(18(28)19(21,22)23)13-4-10-29-11-5-13/h2-3,12-13H,4-11H2,1H3/i10D2,11D2
InChIKeyLLELYBOBWUIICJ-MKQHWYKPSA-N
XLogP2.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride (CID 153489978) is 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride is [2H]C1([2H])CC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)Cl)CC([2H])([2H])O1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride?
The InChIKey is LLELYBOBWUIICJ-MKQHWYKPSA-N. The full InChI is InChI=1S/C19H23ClF3N3O3/c1-24-6-8-25(9-7-24)14-2-3-15(17(20)27)16(12-14)26(18(28)19(21,22)23)13-4-10-29-11-5-13/h2-3,12-13H,4-11H2,1H3/i10D2,11D2.
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride?
4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride has a molecular weight of 437.88 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride is sourced from PubChem (CID 153489978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).