N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C27H23F3N4O3 — CID 58902296

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc5[nH]c(=O)ccc45)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)19-9-15(14-31)10-20(13-19)33-26(36)17-2-1-16-3-4-21(12-18(16)11-17)37-23-7-8-32-25-22(23)5-6-24(35)34-25/h3-10,12-13,17H,1-2,11,14,31H2,(H,33,36)(H,32,34,35)
InChIKeyBMFROWNSHJAIRZ-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.94
Rot. Bonds5

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 58902296) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID58902296
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc5[nH]c(=O)ccc45)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)19-9-15(14-31)10-20(13-19)33-26(36)17-2-1-16-3-4-21(12-18(16)11-17)37-23-7-8-32-25-22(23)5-6-24(35)34-25/h3-10,12-13,17H,1-2,11,14,31H2,(H,33,36)(H,32,34,35)
InChIKeyBMFROWNSHJAIRZ-UHFFFAOYSA-N
XLogP4.94
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 58902296) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc5[nH]c(=O)ccc45)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is BMFROWNSHJAIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c28-27(29,30)19-9-15(14-31)10-20(13-19)33-26(36)17-2-1-16-3-4-21(12-18(16)11-17)37-23-7-8-32-25-22(23)5-6-24(35)34-25/h3-10,12-13,17H,1-2,11,14,31H2,(H,33,36)(H,32,34,35).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-8H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 58902296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).