tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate

C32H31F3N4O5 — CID 58902364

IUPACtert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc5[nH]c(=O)ccc45)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F3N4O5/c1-31(2,3)44-30(42)37-17-18-12-22(32(33,34)35)16-23(13-18)38-29(41)20-5-4-19-6-7-24(15-21(19)14-20)43-26-10-11-36-28-25(26)8-9-27(40)39-28/h6-13,15-16,20H,4-5,14,17H2,1-3H3,(H,37,42)(H,38,41)(H,36,39,40)
InChIKeyKPORXRRBBBETGK-UHFFFAOYSA-N
MW608.62 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 58902364) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID58902364
Molecular FormulaC32H31F3N4O5
Molecular Weight608.62 g/mol
Exact Mass608.22
IUPAC Nametert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc5[nH]c(=O)ccc45)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F3N4O5/c1-31(2,3)44-30(42)37-17-18-12-22(32(33,34)35)16-23(13-18)38-29(41)20-5-4-19-6-7-24(15-21(19)14-20)43-26-10-11-36-28-25(26)8-9-27(40)39-28/h6-13,15-16,20H,4-5,14,17H2,1-3H3,(H,37,42)(H,38,41)(H,36,39,40)
InChIKeyKPORXRRBBBETGK-UHFFFAOYSA-N
XLogP6.50
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 58902364) is tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc5[nH]c(=O)ccc45)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is KPORXRRBBBETGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5/c1-31(2,3)44-30(42)37-17-18-12-22(32(33,34)35)16-23(13-18)38-29(41)20-5-4-19-6-7-24(15-21(19)14-20)43-26-10-11-36-28-25(26)8-9-27(40)39-28/h6-13,15-16,20H,4-5,14,17H2,1-3H3,(H,37,42)(H,38,41)(H,36,39,40).
What are the key properties of tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 608.62 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 58902364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).