N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

C28H20F6N4O2 — CID 3059940

IUPACN-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC(c1ccncc1)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H20F6N4O2/c29-27(30,31)21-5-1-19(2-6-21)25(39)37-23(17-9-13-35-14-10-17)24(18-11-15-36-16-12-18)38-26(40)20-3-7-22(8-4-20)28(32,33)34/h1-16,23-24H,(H,37,39)(H,38,40)
InChIKeyJSMQGUQQHFYZJV-UHFFFAOYSA-N
MW558.48 g/mol
LogP6.16
Rot. Bonds7

About N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 3059940) has the molecular formula C28H20F6N4O2 and a molecular weight of 558.48 g/mol. Its IUPAC name is N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID3059940
Molecular FormulaC28H20F6N4O2
Molecular Weight558.48 g/mol
Exact Mass558.15
IUPAC NameN-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC(c1ccncc1)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H20F6N4O2/c29-27(30,31)21-5-1-19(2-6-21)25(39)37-23(17-9-13-35-14-10-17)24(18-11-15-36-16-12-18)38-26(40)20-3-7-22(8-4-20)28(32,33)34/h1-16,23-24H,(H,37,39)(H,38,40)
InChIKeyJSMQGUQQHFYZJV-UHFFFAOYSA-N
XLogP6.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 3059940) is N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is O=C(NC(c1ccncc1)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JSMQGUQQHFYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4O2/c29-27(30,31)21-5-1-19(2-6-21)25(39)37-23(17-9-13-35-14-10-17)24(18-11-15-36-16-12-18)38-26(40)20-3-7-22(8-4-20)28(32,33)34/h1-16,23-24H,(H,37,39)(H,38,40).
What are the key properties of N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 558.48 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3059940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).