3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C37H37F6N7O4 — CID 164719725

IUPAC3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(N4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)C(F)(F)C3)c(OC(F)(F)F)c2)c2ccncc2c1=O
InChIInChI=1S/C37H37F6N7O4/c1-47-20-27(25-8-10-44-18-26(25)35(47)53)22-2-3-23(31(16-22)54-37(41,42)43)19-48-11-9-32(36(39,40)21-48)50-14-12-49(13-15-50)30-6-4-24(17-28(30)38)45-29-5-7-33(51)46-34(29)52/h2-4,6,8,10,16-18,20,29,32,45H,5,7,9,11-15,19,21H2,1H3,(H,46,51,52)
InChIKeyRHBIZAQZJSGOJS-UHFFFAOYSA-N
MW757.74 g/mol
LogP4.89
Rot. Bonds8

About 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 164719725) has the molecular formula C37H37F6N7O4 and a molecular weight of 757.74 g/mol. Its IUPAC name is 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID164719725
Molecular FormulaC37H37F6N7O4
Molecular Weight757.74 g/mol
Exact Mass757.28
IUPAC Name3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(N4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)C(F)(F)C3)c(OC(F)(F)F)c2)c2ccncc2c1=O
InChIInChI=1S/C37H37F6N7O4/c1-47-20-27(25-8-10-44-18-26(25)35(47)53)22-2-3-23(31(16-22)54-37(41,42)43)19-48-11-9-32(36(39,40)21-48)50-14-12-49(13-15-50)30-6-4-24(17-28(30)38)45-29-5-7-33(51)46-34(29)52/h2-4,6,8,10,16-18,20,29,32,45H,5,7,9,11-15,19,21H2,1H3,(H,46,51,52)
InChIKeyRHBIZAQZJSGOJS-UHFFFAOYSA-N
XLogP4.89
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.74
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 164719725) is 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(N4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)C(F)(F)C3)c(OC(F)(F)F)c2)c2ccncc2c1=O.
What is the InChIKey of 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is RHBIZAQZJSGOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6N7O4/c1-47-20-27(25-8-10-44-18-26(25)35(47)53)22-2-3-23(31(16-22)54-37(41,42)43)19-48-11-9-32(36(39,40)21-48)50-14-12-49(13-15-50)30-6-4-24(17-28(30)38)45-29-5-7-33(51)46-34(29)52/h2-4,6,8,10,16-18,20,29,32,45H,5,7,9,11-15,19,21H2,1H3,(H,46,51,52).
What are the key properties of 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 757.74 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3,3-difluoro-1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164719725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).