methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate

C11H10Cl2F3N3O3 — CID 540804

IUPACmethyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ncc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H10Cl2F3N3O3/c1-5(20)18-10(9(21)22-2,11(14,15)16)19-8-7(13)3-6(12)4-17-8/h3-4H,1-2H3,(H,17,19)(H,18,20)
InChIKeyDRTXHSCJAAPIRC-UHFFFAOYSA-N
MW360.12 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate

methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 540804) has the molecular formula C11H10Cl2F3N3O3 and a molecular weight of 360.12 g/mol. Its IUPAC name is methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate
PubChem CID540804
Molecular FormulaC11H10Cl2F3N3O3
Molecular Weight360.12 g/mol
Exact Mass359.01
IUPAC Namemethyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ncc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H10Cl2F3N3O3/c1-5(20)18-10(9(21)22-2,11(14,15)16)19-8-7(13)3-6(12)4-17-8/h3-4H,1-2H3,(H,17,19)(H,18,20)
InChIKeyDRTXHSCJAAPIRC-UHFFFAOYSA-N
XLogP2.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.12
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 5146392
S-methyl N-(3,5-dichloro-2-pyridinyl)carbamothioate
CID 87838372
methyl 2-[(3,5-dichloro-2-pyridinyl)amino]propanoate
CID 43515153
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
3,5-dichloro-N-(1-chloro-2-methylpropan-2-yl)pyridin-2-amine
CID 65027406
methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
CID 5238902
methyl 2-(4-chloro-2-pyridinyl)-2,3,3,3-tetrafluoropropanoate
CID 24828891
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3471390
2-chloro-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 4583439
3,5-dichloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]pyridin-2-amine
CID 107867329

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate (CID 540804) is methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate is COC(=O)C(NC(C)=O)(Nc1ncc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is DRTXHSCJAAPIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3N3O3/c1-5(20)18-10(9(21)22-2,11(14,15)16)19-8-7(13)3-6(12)4-17-8/h3-4H,1-2H3,(H,17,19)(H,18,20).
What are the key properties of methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 360.12 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 540804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).