3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

C35H37F3N4O5 — CID 44525564

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1-c1cccc(C(=O)NC2CCN(CCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H36N4O3.C2HF3O2/c1-23-30(24(2)40-36-23)27-14-9-15-28(22-27)32(38)35-29-16-19-37(20-17-29)21-18-34-33(39)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26;3-2(4,5)1(6)7/h3-15,22,29,31H,16-21H2,1-2H3,(H,34,39)(H,35,38);(H,6,7)
InChIKeyDHNGPYYCTKEMAR-UHFFFAOYSA-N
MW650.70 g/mol
LogP5.73
Rot. Bonds9

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525564) has the molecular formula C35H37F3N4O5 and a molecular weight of 650.70 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44525564
Molecular FormulaC35H37F3N4O5
Molecular Weight650.70 g/mol
Exact Mass650.27
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1-c1cccc(C(=O)NC2CCN(CCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H36N4O3.C2HF3O2/c1-23-30(24(2)40-36-23)27-14-9-15-28(22-27)32(38)35-29-16-19-37(20-17-29)21-18-34-33(39)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26;3-2(4,5)1(6)7/h3-15,22,29,31H,16-21H2,1-2H3,(H,34,39)(H,35,38);(H,6,7)
InChIKeyDHNGPYYCTKEMAR-UHFFFAOYSA-N
XLogP5.73
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44525564) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1cccc(C(=O)NC2CCN(CCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DHNGPYYCTKEMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3.C2HF3O2/c1-23-30(24(2)40-36-23)27-14-9-15-28(22-27)32(38)35-29-16-19-37(20-17-29)21-18-34-33(39)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26;3-2(4,5)1(6)7/h3-15,22,29,31H,16-21H2,1-2H3,(H,34,39)(H,35,38);(H,6,7).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 650.70 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[2-[(2,2-diphenylacetyl)amino]ethyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).