[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C17H18ClF3N2O3 — CID 18558230

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18ClF3N2O3/c18-13-6-12(17(19,20)21)7-22-16(13)23-14(24)8-26-15(25)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,22,23,24)/t9-,10-,11-/m1/s1
InChIKeyYFBJZLQQCXOVNE-GMTAPVOTSA-N
MW390.79 g/mol
LogP4.06
Rot. Bonds5

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 18558230) has the molecular formula C17H18ClF3N2O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID18558230
Molecular FormulaC17H18ClF3N2O3
Molecular Weight390.79 g/mol
Exact Mass390.10
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18ClF3N2O3/c18-13-6-12(17(19,20)21)7-22-16(13)23-14(24)8-26-15(25)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,22,23,24)/t9-,10-,11-/m1/s1
InChIKeyYFBJZLQQCXOVNE-GMTAPVOTSA-N
XLogP4.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 18558230) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is YFBJZLQQCXOVNE-GMTAPVOTSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3/c18-13-6-12(17(19,20)21)7-22-16(13)23-14(24)8-26-15(25)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,22,23,24)/t9-,10-,11-/m1/s1.
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 390.79 g/mol, XLogP of 4.06, 5 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-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 18558230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).