2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide

C17H16ClF3N4O2 — CID 175786941

IUPAC2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILES[2H]C([2H])([2H])NCNC(=O)NC(=O)C(c1cc(C(F)(F)F)ccn1)c1ccccc1Cl
InChIInChI=1S/C17H16ClF3N4O2/c1-22-9-24-16(27)25-15(26)14(11-4-2-3-5-12(11)18)13-8-10(6-7-23-13)17(19,20)21/h2-8,14,22H,9H2,1H3,(H2,24,25,26,27)/i1D3
InChIKeyQTLYVCDFYBASNJ-FIBGUPNXSA-N
MW403.81 g/mol
LogP2.89
Rot. Bonds6

About 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide

2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 175786941) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 403.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID175786941
Molecular FormulaC17H16ClF3N4O2
Molecular Weight403.81 g/mol
Exact Mass403.11
IUPAC Name2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILES[2H]C([2H])([2H])NCNC(=O)NC(=O)C(c1cc(C(F)(F)F)ccn1)c1ccccc1Cl
InChIInChI=1S/C17H16ClF3N4O2/c1-22-9-24-16(27)25-15(26)14(11-4-2-3-5-12(11)18)13-8-10(6-7-23-13)17(19,20)21/h2-8,14,22H,9H2,1H3,(H2,24,25,26,27)/i1D3
InChIKeyQTLYVCDFYBASNJ-FIBGUPNXSA-N
XLogP2.89
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-(cyclopropylcarbamoyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 175338769
2-(2-fluorophenyl)-N-(methylcarbamothioyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 166065235
2-(2-chlorophenyl)-N-(methylcarbamoyl)-2-(4-methyl-2-pyridinyl)acetamide
CID 175338738
2-(2,6-dimethylphenyl)-N-(methylcarbamoyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 175338732
2-(2-fluoro-3-pyridinyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 166065262
1-[2-(2-chlorophenyl)-2-methoxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90624044
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171887038
2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 154344368
2-(3-bromobutan-2-yl)-4-(trifluoromethyl)pyridine
CID 66330684
methyl 2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetate
CID 142566690
N-(3-chloro-2-methylpropyl)-4-(trifluoromethyl)pyridin-2-amine
CID 66328524

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide (CID 175786941) is 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide is [2H]C([2H])([2H])NCNC(=O)NC(=O)C(c1cc(C(F)(F)F)ccn1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is QTLYVCDFYBASNJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-22-9-24-16(27)25-15(26)14(11-4-2-3-5-12(11)18)13-8-10(6-7-23-13)17(19,20)21/h2-8,14,22H,9H2,1H3,(H2,24,25,26,27)/i1D3.
What are the key properties of 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 403.81 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(trideuteriomethylamino)methylcarbamoyl]-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 175786941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).