3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C22H17F6N3O4 — CID 46902905

IUPAC3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2ccccn2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16F3N3O2.C2HF3O2/c1-28-17-10-13(9-16(12-17)25-18-7-2-3-8-24-18)19(27)26-15-6-4-5-14(11-15)20(21,22)23;3-2(4,5)1(6)7/h2-12H,1H3,(H,24,25)(H,26,27);(H,6,7)
InChIKeyBEVMEVYCRKLJKV-UHFFFAOYSA-N
MW501.38 g/mol
LogP5.74
Rot. Bonds5

About 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 46902905) has the molecular formula C22H17F6N3O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID46902905
Molecular FormulaC22H17F6N3O4
Molecular Weight501.38 g/mol
Exact Mass501.11
IUPAC Name3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2ccccn2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16F3N3O2.C2HF3O2/c1-28-17-10-13(9-16(12-17)25-18-7-2-3-8-24-18)19(27)26-15-6-4-5-14(11-15)20(21,22)23;3-2(4,5)1(6)7/h2-12H,1H3,(H,24,25)(H,26,27);(H,6,7)
InChIKeyBEVMEVYCRKLJKV-UHFFFAOYSA-N
XLogP5.74
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 46902905) is 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1cc(Nc2ccccn2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BEVMEVYCRKLJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.C2HF3O2/c1-28-17-10-13(9-16(12-17)25-18-7-2-3-8-24-18)19(27)26-15-6-4-5-14(11-15)20(21,22)23;3-2(4,5)1(6)7/h2-12H,1H3,(H,24,25)(H,26,27);(H,6,7).
What are the key properties of 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.38 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(pyridin-2-ylamino)-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).