4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide

C21H17F3N4O3 — CID 135223039

IUPAC4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)31-18-3-1-2-17(12-18)27-19(29)15-4-6-16(7-5-15)28-20(30)26-13-14-8-10-25-11-9-14/h1-12H,13H2,(H,27,29)(H2,26,28,30)
InChIKeyIZMRUZLTAWYUKV-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.55
Rot. Bonds6

About 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide

4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 135223039) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID135223039
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)31-18-3-1-2-17(12-18)27-19(29)15-4-6-16(7-5-15)28-20(30)26-13-14-8-10-25-11-9-14/h1-12H,13H2,(H,27,29)(H2,26,28,30)
InChIKeyIZMRUZLTAWYUKV-UHFFFAOYSA-N
XLogP4.55
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 135223039) is 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide is O=C(NCc1ccncc1)Nc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is IZMRUZLTAWYUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)31-18-3-1-2-17(12-18)27-19(29)15-4-6-16(7-5-15)28-20(30)26-13-14-8-10-25-11-9-14/h1-12H,13H2,(H,27,29)(H2,26,28,30).
What are the key properties of 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 430.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 135223039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).