3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide

C23H19Cl2F3N4O4 — CID 11671115

IUPAC3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOCc1cnc(N(CC(N)=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2F3N4O4/c1-35-12-13-8-18(25)21(30-10-13)32(11-20(29)33)19-9-14(2-7-17(19)24)22(34)31-15-3-5-16(6-4-15)36-23(26,27)28/h2-10H,11-12H2,1H3,(H2,29,33)(H,31,34)
InChIKeyDQUAXWYLWLLDLL-UHFFFAOYSA-N
MW543.33 g/mol
LogP5.31
Rot. Bonds9

About 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide

3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 11671115) has the molecular formula C23H19Cl2F3N4O4 and a molecular weight of 543.33 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID11671115
Molecular FormulaC23H19Cl2F3N4O4
Molecular Weight543.33 g/mol
Exact Mass542.07
IUPAC Name3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOCc1cnc(N(CC(N)=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2F3N4O4/c1-35-12-13-8-18(25)21(30-10-13)32(11-20(29)33)19-9-14(2-7-17(19)24)22(34)31-15-3-5-16(6-4-15)36-23(26,27)28/h2-10H,11-12H2,1H3,(H2,29,33)(H,31,34)
InChIKeyDQUAXWYLWLLDLL-UHFFFAOYSA-N
XLogP5.31
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.33
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 11671115) is 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide is COCc1cnc(N(CC(N)=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)c(Cl)c1.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is DQUAXWYLWLLDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O4/c1-35-12-13-8-18(25)21(30-10-13)32(11-20(29)33)19-9-14(2-7-17(19)24)22(34)31-15-3-5-16(6-4-15)36-23(26,27)28/h2-10H,11-12H2,1H3,(H2,29,33)(H,31,34).
What are the key properties of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 543.33 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 11671115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).