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

C21H15Cl2F3N4O3 — CID 11720246

IUPAC3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESNC(=O)CN(c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl)c1ncccc1Cl
InChIInChI=1S/C21H15Cl2F3N4O3/c22-15-8-3-12(20(32)29-13-4-6-14(7-5-13)33-21(24,25)26)10-17(15)30(11-18(27)31)19-16(23)2-1-9-28-19/h1-10H,11H2,(H2,27,31)(H,29,32)
InChIKeyOHISWWFMRZTNTO-UHFFFAOYSA-N
MW499.28 g/mol
LogP5.16
Rot. Bonds7

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

3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 11720246) has the molecular formula C21H15Cl2F3N4O3 and a molecular weight of 499.28 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID11720246
Molecular FormulaC21H15Cl2F3N4O3
Molecular Weight499.28 g/mol
Exact Mass498.05
IUPAC Name3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESNC(=O)CN(c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl)c1ncccc1Cl
InChIInChI=1S/C21H15Cl2F3N4O3/c22-15-8-3-12(20(32)29-13-4-6-14(7-5-13)33-21(24,25)26)10-17(15)30(11-18(27)31)19-16(23)2-1-9-28-19/h1-10H,11H2,(H2,27,31)(H,29,32)
InChIKeyOHISWWFMRZTNTO-UHFFFAOYSA-N
XLogP5.16
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.28
LogP ≤ 55.16
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-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 11720246) is 3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide is NC(=O)CN(c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl)c1ncccc1Cl.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is OHISWWFMRZTNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O3/c22-15-8-3-12(20(32)29-13-4-6-14(7-5-13)33-21(24,25)26)10-17(15)30(11-18(27)31)19-16(23)2-1-9-28-19/h1-10H,11H2,(H2,27,31)(H,29,32).
What are the key properties of 3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide?
3-[(2-amino-2-oxoethyl)-(3-chloro-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 499.28 g/mol, XLogP of 5.16, 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-2-pyridinyl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 11720246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).