[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C13H12ClF3N2O3 — CID 3462491

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2O3/c1-6-2-8(6)12(21)22-5-10(20)19-11-9(14)3-7(4-18-11)13(15,16)17/h3-4,6,8H,2,5H2,1H3,(H,18,19,20)
InChIKeyPBOSELRSMGZLRB-UHFFFAOYSA-N
MW336.70 g/mol
LogP2.89
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 3462491) has the molecular formula C13H12ClF3N2O3 and a molecular weight of 336.70 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID3462491
Molecular FormulaC13H12ClF3N2O3
Molecular Weight336.70 g/mol
Exact Mass336.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2O3/c1-6-2-8(6)12(21)22-5-10(20)19-11-9(14)3-7(4-18-11)13(15,16)17/h3-4,6,8H,2,5H2,1H3,(H,18,19,20)
InChIKeyPBOSELRSMGZLRB-UHFFFAOYSA-N
XLogP2.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556782
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pentanoate
CID 2405035
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18558230
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475003
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2420260
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 4102499
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2407087

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 3462491) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is PBOSELRSMGZLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O3/c1-6-2-8(6)12(21)22-5-10(20)19-11-9(14)3-7(4-18-11)13(15,16)17/h3-4,6,8H,2,5H2,1H3,(H,18,19,20).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 336.70 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 3462491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).