2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide

C29H35Cl2F3N4O3 — CID 70504524

IUPAC2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)OCN(C(=O)CCl)c1ccccc1C(F)(F)F.CCc1cccc(CC)c1N(Cc1ccn[nH]1)C(=O)CCl
InChIInChI=1S/C16H20ClN3O.C13H15ClF3NO2/c1-3-12-6-5-7-13(4-2)16(12)20(15(21)10-17)11-14-8-9-18-19-14;1-9(2)20-8-18(12(19)7-14)11-6-4-3-5-10(11)13(15,16)17/h5-9H,3-4,10-11H2,1-2H3,(H,18,19);3-6,9H,7-8H2,1-2H3
InChIKeyUTCUSSNTGWHDAJ-UHFFFAOYSA-N
MW615.52 g/mol
LogP6.97
Rot. Bonds11

About 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide

2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 70504524) has the molecular formula C29H35Cl2F3N4O3 and a molecular weight of 615.52 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID70504524
Molecular FormulaC29H35Cl2F3N4O3
Molecular Weight615.52 g/mol
Exact Mass614.20
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)OCN(C(=O)CCl)c1ccccc1C(F)(F)F.CCc1cccc(CC)c1N(Cc1ccn[nH]1)C(=O)CCl
InChIInChI=1S/C16H20ClN3O.C13H15ClF3NO2/c1-3-12-6-5-7-13(4-2)16(12)20(15(21)10-17)11-14-8-9-18-19-14;1-9(2)20-8-18(12(19)7-14)11-6-4-3-5-10(11)13(15,16)17/h5-9H,3-4,10-11H2,1-2H3,(H,18,19);3-6,9H,7-8H2,1-2H3
InChIKeyUTCUSSNTGWHDAJ-UHFFFAOYSA-N
XLogP6.97
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 70504524) is 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)OCN(C(=O)CCl)c1ccccc1C(F)(F)F.CCc1cccc(CC)c1N(Cc1ccn[nH]1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UTCUSSNTGWHDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O.C13H15ClF3NO2/c1-3-12-6-5-7-13(4-2)16(12)20(15(21)10-17)11-14-8-9-18-19-14;1-9(2)20-8-18(12(19)7-14)11-6-4-3-5-10(11)13(15,16)17/h5-9H,3-4,10-11H2,1-2H3,(H,18,19);3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 615.52 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide;2-chloro-N-(propan-2-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70504524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).