[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate

C18H15ClF3N3O4 — CID 3931605

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H15ClF3N3O4/c1-10-2-4-11(5-3-10)17(28)24-8-15(27)29-9-14(26)25-16-13(19)6-12(7-23-16)18(20,21)22/h2-7H,8-9H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyZFGIYMMYJYDQCN-UHFFFAOYSA-N
MW429.78 g/mol
LogP2.97
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 3931605) has the molecular formula C18H15ClF3N3O4 and a molecular weight of 429.78 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
PubChem CID3931605
Molecular FormulaC18H15ClF3N3O4
Molecular Weight429.78 g/mol
Exact Mass429.07
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H15ClF3N3O4/c1-10-2-4-11(5-3-10)17(28)24-8-15(27)29-9-14(26)25-16-13(19)6-12(7-23-16)18(20,21)22/h2-7H,8-9H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyZFGIYMMYJYDQCN-UHFFFAOYSA-N
XLogP2.97
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (CID 3931605) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is ZFGIYMMYJYDQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4/c1-10-2-4-11(5-3-10)17(28)24-8-15(27)29-9-14(26)25-16-13(19)6-12(7-23-16)18(20,21)22/h2-7H,8-9H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 429.78 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 3931605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).