3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide

C16H12Cl2F3N3O3 — CID 142647933

IUPAC3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)Nc2cccnc2Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N3O3/c1-15(27,16(19,20)21)14(26)24-10-5-4-8(7-9(10)17)13(25)23-11-3-2-6-22-12(11)18/h2-7,27H,1H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeyYTDRTVRYKTXKJX-OAHLLOKOSA-N
MW422.19 g/mol
LogP3.89
Rot. Bonds4

About 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide

3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide (PubChem CID 142647933) has the molecular formula C16H12Cl2F3N3O3 and a molecular weight of 422.19 g/mol. Its IUPAC name is 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide
PubChem CID142647933
Molecular FormulaC16H12Cl2F3N3O3
Molecular Weight422.19 g/mol
Exact Mass421.02
IUPAC Name3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)Nc2cccnc2Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N3O3/c1-15(27,16(19,20)21)14(26)24-10-5-4-8(7-9(10)17)13(25)23-11-3-2-6-22-12(11)18/h2-7,27H,1H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeyYTDRTVRYKTXKJX-OAHLLOKOSA-N
XLogP3.89
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide?
The IUPAC name of 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide (CID 142647933) is 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide.
What is the SMILES notation for 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide?
The canonical SMILES for 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide is C[C@@](O)(C(=O)Nc1ccc(C(=O)Nc2cccnc2Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide?
The InChIKey is YTDRTVRYKTXKJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O3/c1-15(27,16(19,20)21)14(26)24-10-5-4-8(7-9(10)17)13(25)23-11-3-2-6-22-12(11)18/h2-7,27H,1H3,(H,23,25)(H,24,26)/t15-/m1/s1.
What are the key properties of 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide?
3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide has a molecular weight of 422.19 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloro-3-pyridinyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide is sourced from PubChem (CID 142647933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).