N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide

C28H25F3N6O3 — CID 171920718

IUPACN-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIInChI=1S/C28H25F3N6O3/c1-32-26(38)20-16-23(36-22-3-2-10-33-25(20)22)17-4-6-18(7-5-17)34-27(39)35-19-8-9-24(21(15-19)28(29,30)31)37-11-13-40-14-12-37/h2-10,15-16H,11-14H2,1H3,(H,32,38)(H2,34,35,39)
InChIKeyJVAIMKSDEQJDOD-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.16
Rot. Bonds5

About N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide

N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 171920718) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
PubChem CID171920718
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC NameN-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIInChI=1S/C28H25F3N6O3/c1-32-26(38)20-16-23(36-22-3-2-10-33-25(20)22)17-4-6-18(7-5-17)34-27(39)35-19-8-9-24(21(15-19)28(29,30)31)37-11-13-40-14-12-37/h2-10,15-16H,11-14H2,1H3,(H,32,38)(H2,34,35,39)
InChIKeyJVAIMKSDEQJDOD-UHFFFAOYSA-N
XLogP5.16
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?
The IUPAC name of N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide (CID 171920718) is N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide.
What is the SMILES notation for N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?
The canonical SMILES for N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide is CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12.
What is the InChIKey of N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?
The InChIKey is JVAIMKSDEQJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-32-26(38)20-16-23(36-22-3-2-10-33-25(20)22)17-4-6-18(7-5-17)34-27(39)35-19-8-9-24(21(15-19)28(29,30)31)37-11-13-40-14-12-37/h2-10,15-16H,11-14H2,1H3,(H,32,38)(H2,34,35,39).
What are the key properties of N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?
N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 171920718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).