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

C22H14Cl2F6N4O3 — CID 11613881

IUPAC3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESNC(=O)CN(c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H14Cl2F6N4O3/c23-15-6-1-11(20(36)33-13-2-4-14(5-3-13)37-22(28,29)30)7-17(15)34(10-18(31)35)19-16(24)8-12(9-32-19)21(25,26)27/h1-9H,10H2,(H2,31,35)(H,33,36)
InChIKeyFZDJPSLGLZJDRY-UHFFFAOYSA-N
MW567.27 g/mol
LogP6.18
Rot. Bonds7

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

3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 11613881) has the molecular formula C22H14Cl2F6N4O3 and a molecular weight of 567.27 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID11613881
Molecular FormulaC22H14Cl2F6N4O3
Molecular Weight567.27 g/mol
Exact Mass566.03
IUPAC Name3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESNC(=O)CN(c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H14Cl2F6N4O3/c23-15-6-1-11(20(36)33-13-2-4-14(5-3-13)37-22(28,29)30)7-17(15)34(10-18(31)35)19-16(24)8-12(9-32-19)21(25,26)27/h1-9H,10H2,(H2,31,35)(H,33,36)
InChIKeyFZDJPSLGLZJDRY-UHFFFAOYSA-N
XLogP6.18
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.27
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 11613881) is 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide is NC(=O)CN(c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is FZDJPSLGLZJDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F6N4O3/c23-15-6-1-11(20(36)33-13-2-4-14(5-3-13)37-22(28,29)30)7-17(15)34(10-18(31)35)19-16(24)8-12(9-32-19)21(25,26)27/h1-9H,10H2,(H2,31,35)(H,33,36).
What are the key properties of 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 567.27 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 11613881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).