N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide

C12H14ClF3N2O3 — CID 18187345

IUPACN-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncc(Cl)cc1C(O)(O)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O3/c1-10(2,3)9(19)18-8-7(4-6(13)5-17-8)11(20,21)12(14,15)16/h4-5,20-21H,1-3H3,(H,17,18,19)
InChIKeyAQSVUQDNWXOTMX-UHFFFAOYSA-N
MW326.70 g/mol
LogP2.42
Rot. Bonds2

About N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide

N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 18187345) has the molecular formula C12H14ClF3N2O3 and a molecular weight of 326.70 g/mol. Its IUPAC name is N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID18187345
Molecular FormulaC12H14ClF3N2O3
Molecular Weight326.70 g/mol
Exact Mass326.06
IUPAC NameN-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncc(Cl)cc1C(O)(O)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O3/c1-10(2,3)9(19)18-8-7(4-6(13)5-17-8)11(20,21)12(14,15)16/h4-5,20-21H,1-3H3,(H,17,18,19)
InChIKeyAQSVUQDNWXOTMX-UHFFFAOYSA-N
XLogP2.42
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide (CID 18187345) is N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncc(Cl)cc1C(O)(O)C(F)(F)F.
What is the InChIKey of N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is AQSVUQDNWXOTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O3/c1-10(2,3)9(19)18-8-7(4-6(13)5-17-8)11(20,21)12(14,15)16/h4-5,20-21H,1-3H3,(H,17,18,19).
What are the key properties of N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 326.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18187345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).