tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate

C32H32ClF3N8O4 — CID 171066403

IUPACtert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1n[nH]c(CCNc2nc3cc(C(N)=O)ccc3c3cnccc23)n1)Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C32H32ClF3N8O4/c1-31(2,3)48-30(46)44(17-18-4-7-25(23(33)14-18)47-32(34,35)36)13-10-27-41-26(42-43-27)9-12-39-29-21-8-11-38-16-22(21)20-6-5-19(28(37)45)15-24(20)40-29/h4-8,11,14-16H,9-10,12-13,17H2,1-3H3,(H2,37,45)(H,39,40)(H,41,42,43)
InChIKeyPFGRELSPSSQNNP-UHFFFAOYSA-N
MW685.11 g/mol
LogP6.19
Rot. Bonds11

About tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 171066403) has the molecular formula C32H32ClF3N8O4 and a molecular weight of 685.11 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID171066403
Molecular FormulaC32H32ClF3N8O4
Molecular Weight685.11 g/mol
Exact Mass684.22
IUPAC Nametert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1n[nH]c(CCNc2nc3cc(C(N)=O)ccc3c3cnccc23)n1)Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C32H32ClF3N8O4/c1-31(2,3)48-30(46)44(17-18-4-7-25(23(33)14-18)47-32(34,35)36)13-10-27-41-26(42-43-27)9-12-39-29-21-8-11-38-16-22(21)20-6-5-19(28(37)45)15-24(20)40-29/h4-8,11,14-16H,9-10,12-13,17H2,1-3H3,(H2,37,45)(H,39,40)(H,41,42,43)
InChIKeyPFGRELSPSSQNNP-UHFFFAOYSA-N
XLogP6.19
TPSA161.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.11
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 171066403) is tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(CCc1n[nH]c(CCNc2nc3cc(C(N)=O)ccc3c3cnccc23)n1)Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is PFGRELSPSSQNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N8O4/c1-31(2,3)48-30(46)44(17-18-4-7-25(23(33)14-18)47-32(34,35)36)13-10-27-41-26(42-43-27)9-12-39-29-21-8-11-38-16-22(21)20-6-5-19(28(37)45)15-24(20)40-29/h4-8,11,14-16H,9-10,12-13,17H2,1-3H3,(H2,37,45)(H,39,40)(H,41,42,43).
What are the key properties of tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 685.11 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[2-[(8-carbamoylbenzo[c][2,6]naphthyridin-5-yl)amino]ethyl]-1H-1,2,4-triazol-3-yl]ethyl]-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 171066403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).