7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C28H29F3N4O4 — CID 66721728

IUPAC7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCNCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)COC)c4)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N4O4/c1-32-15-17-9-21(28(29,30)31)13-22(10-17)34-27(37)19-4-3-18-5-6-23(12-20(18)11-19)39-24-7-8-33-25(14-24)35-26(36)16-38-2/h5-10,12-14,19,32H,3-4,11,15-16H2,1-2H3,(H,34,37)(H,33,35,36)
InChIKeyDUPMLCPUKAXIIT-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.94
Rot. Bonds9

About 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721728) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66721728
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCNCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)COC)c4)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N4O4/c1-32-15-17-9-21(28(29,30)31)13-22(10-17)34-27(37)19-4-3-18-5-6-23(12-20(18)11-19)39-24-7-8-33-25(14-24)35-26(36)16-38-2/h5-10,12-14,19,32H,3-4,11,15-16H2,1-2H3,(H,34,37)(H,33,35,36)
InChIKeyDUPMLCPUKAXIIT-UHFFFAOYSA-N
XLogP4.94
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721728) is 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CNCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)COC)c4)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is DUPMLCPUKAXIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-32-15-17-9-21(28(29,30)31)13-22(10-17)34-27(37)19-4-3-18-5-6-23(12-20(18)11-19)39-24-7-8-33-25(14-24)35-26(36)16-38-2/h5-10,12-14,19,32H,3-4,11,15-16H2,1-2H3,(H,34,37)(H,33,35,36).
What are the key properties of 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).