tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate

C27H29ClF3N5O4 — CID 118135867

IUPACtert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N3CCNC(C(F)(F)F)C3)ccnc21
InChIInChI=1S/C27H29ClF3N5O4/c1-26(2,3)40-22(37)15-36-23-18(20(8-9-33-23)35-11-10-32-21(14-35)27(29,30)31)12-19(25(36)39)24(38)34-13-16-4-6-17(28)7-5-16/h4-9,12,21,32H,10-11,13-15H2,1-3H3,(H,34,38)
InChIKeyGISXYOOGOOAYMI-UHFFFAOYSA-N
MW580.01 g/mol
LogP3.66
Rot. Bonds6

About tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate

tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate (PubChem CID 118135867) has the molecular formula C27H29ClF3N5O4 and a molecular weight of 580.01 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate
PubChem CID118135867
Molecular FormulaC27H29ClF3N5O4
Molecular Weight580.01 g/mol
Exact Mass579.19
IUPAC Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N3CCNC(C(F)(F)F)C3)ccnc21
InChIInChI=1S/C27H29ClF3N5O4/c1-26(2,3)40-22(37)15-36-23-18(20(8-9-33-23)35-11-10-32-21(14-35)27(29,30)31)12-19(25(36)39)24(38)34-13-16-4-6-17(28)7-5-16/h4-9,12,21,32H,10-11,13-15H2,1-3H3,(H,34,38)
InChIKeyGISXYOOGOOAYMI-UHFFFAOYSA-N
XLogP3.66
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.01
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate (CID 118135867) is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N3CCNC(C(F)(F)F)C3)ccnc21.
What is the InChIKey of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate?
The InChIKey is GISXYOOGOOAYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O4/c1-26(2,3)40-22(37)15-36-23-18(20(8-9-33-23)35-11-10-32-21(14-35)27(29,30)31)12-19(25(36)39)24(38)34-13-16-4-6-17(28)7-5-16/h4-9,12,21,32H,10-11,13-15H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate?
tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate has a molecular weight of 580.01 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate is sourced from PubChem (CID 118135867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).