4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide

C33H34F3N5O4 — CID 123897581

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N5O4/c1-2-40-11-13-41(14-12-40)18-20-4-3-19(15-25(20)33(34,35)36)32(43)38-17-24-29-23-16-21(5-7-26(23)45-30(24)29)44-27-9-10-37-31-22(27)6-8-28(42)39-31/h3-5,7,9-10,15-16,24,29-30H,2,6,8,11-14,17-18H2,1H3,(H,38,43)(H,37,39,42)
InChIKeyKBESIDSTBACXLE-UHFFFAOYSA-N
MW621.66 g/mol
LogP4.82
Rot. Bonds8

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 123897581) has the molecular formula C33H34F3N5O4 and a molecular weight of 621.66 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID123897581
Molecular FormulaC33H34F3N5O4
Molecular Weight621.66 g/mol
Exact Mass621.26
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N5O4/c1-2-40-11-13-41(14-12-40)18-20-4-3-19(15-25(20)33(34,35)36)32(43)38-17-24-29-23-16-21(5-7-26(23)45-30(24)29)44-27-9-10-37-31-22(27)6-8-28(42)39-31/h3-5,7,9-10,15-16,24,29-30H,2,6,8,11-14,17-18H2,1H3,(H,38,43)(H,37,39,42)
InChIKeyKBESIDSTBACXLE-UHFFFAOYSA-N
XLogP4.82
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide (CID 123897581) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KBESIDSTBACXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O4/c1-2-40-11-13-41(14-12-40)18-20-4-3-19(15-25(20)33(34,35)36)32(43)38-17-24-29-23-16-21(5-7-26(23)45-30(24)29)44-27-9-10-37-31-22(27)6-8-28(42)39-31/h3-5,7,9-10,15-16,24,29-30H,2,6,8,11-14,17-18H2,1H3,(H,38,43)(H,37,39,42).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 621.66 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123897581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).