N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide

C19H21ClF3N5O2 — CID 166199965

IUPACN-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide
SMILESCn1cc(N2CCN(C(=O)C(=O)NC(CC(F)(F)F)c3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C19H21ClF3N5O2/c1-26-12-15(11-24-26)27-6-8-28(9-7-27)18(30)17(29)25-16(10-19(21,22)23)13-2-4-14(20)5-3-13/h2-5,11-12,16H,6-10H2,1H3,(H,25,29)
InChIKeyUSZVUZGIHBVZCA-UHFFFAOYSA-N
MW443.86 g/mol
LogP2.53
Rot. Bonds4

About N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide

N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 166199965) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide
PubChem CID166199965
Molecular FormulaC19H21ClF3N5O2
Molecular Weight443.86 g/mol
Exact Mass443.13
IUPAC NameN-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide
SMILESCn1cc(N2CCN(C(=O)C(=O)NC(CC(F)(F)F)c3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C19H21ClF3N5O2/c1-26-12-15(11-24-26)27-6-8-28(9-7-27)18(30)17(29)25-16(10-19(21,22)23)13-2-4-14(20)5-3-13/h2-5,11-12,16H,6-10H2,1H3,(H,25,29)
InChIKeyUSZVUZGIHBVZCA-UHFFFAOYSA-N
XLogP2.53
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide (CID 166199965) is N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide is Cn1cc(N2CCN(C(=O)C(=O)NC(CC(F)(F)F)c3ccc(Cl)cc3)CC2)cn1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is USZVUZGIHBVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O2/c1-26-12-15(11-24-26)27-6-8-28(9-7-27)18(30)17(29)25-16(10-19(21,22)23)13-2-4-14(20)5-3-13/h2-5,11-12,16H,6-10H2,1H3,(H,25,29).
What are the key properties of N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide?
N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 443.86 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 166199965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).