N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide

C46H40F6N6O4 — CID 87084689

IUPACN-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/2C23H20F3N3O2/c2*1-14-19(12-17-3-2-8-27-21(17)29-14)22(30)28-13-15-4-5-18(16-6-9-31-10-7-16)20(11-15)23(24,25)26/h2*2-6,8,11-12H,7,9-10,13H2,1H3,(H,28,30)
InChIKeyXXYYEILNKFRPRO-UHFFFAOYSA-N
MW854.85 g/mol
LogP9.38
Rot. Bonds8

About N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide

N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide (PubChem CID 87084689) has the molecular formula C46H40F6N6O4 and a molecular weight of 854.85 g/mol. Its IUPAC name is N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
PubChem CID87084689
Molecular FormulaC46H40F6N6O4
Molecular Weight854.85 g/mol
Exact Mass854.30
IUPAC NameN-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/2C23H20F3N3O2/c2*1-14-19(12-17-3-2-8-27-21(17)29-14)22(30)28-13-15-4-5-18(16-6-9-31-10-7-16)20(11-15)23(24,25)26/h2*2-6,8,11-12H,7,9-10,13H2,1H3,(H,28,30)
InChIKeyXXYYEILNKFRPRO-UHFFFAOYSA-N
XLogP9.38
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide (CID 87084689) is N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide is Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide?
The InChIKey is XXYYEILNKFRPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20F3N3O2/c2*1-14-19(12-17-3-2-8-27-21(17)29-14)22(30)28-13-15-4-5-18(16-6-9-31-10-7-16)20(11-15)23(24,25)26/h2*2-6,8,11-12H,7,9-10,13H2,1H3,(H,28,30).
What are the key properties of N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide?
N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide has a molecular weight of 854.85 g/mol, XLogP of 9.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 87084689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).