N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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

C47H45F3N6O3 — CID 66634246

IUPACN-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)N[C@@H](C)c1ccccc1C1CC=CCC1
InChIInChI=1S/C24H25N3O.C23H20F3N3O2/c1-16(20-12-6-7-13-21(20)18-9-4-3-5-10-18)27-24(28)22-15-19-11-8-14-25-23(19)26-17(22)2;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/h3-4,6-8,11-16,18H,5,9-10H2,1-2H3,(H,27,28);2-6,8,11-12H,7,9-10,13H2,1H3,(H,28,30)/t16-,18?;/m0./s1
InChIKeyOXBZDTNBPBFJSJ-DMYPFFKMSA-N
MW798.91 g/mol
LogP9.94
Rot. Bonds8

About N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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

N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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 66634246) has the molecular formula C47H45F3N6O3 and a molecular weight of 798.91 g/mol. Its IUPAC name is N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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.

Molecular Properties

Compound NameN-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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 CID66634246
Molecular FormulaC47H45F3N6O3
Molecular Weight798.91 g/mol
Exact Mass798.35
IUPAC NameN-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)N[C@@H](C)c1ccccc1C1CC=CCC1
InChIInChI=1S/C24H25N3O.C23H20F3N3O2/c1-16(20-12-6-7-13-21(20)18-9-4-3-5-10-18)27-24(28)22-15-19-11-8-14-25-23(19)26-17(22)2;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/h3-4,6-8,11-16,18H,5,9-10H2,1-2H3,(H,27,28);2-6,8,11-12H,7,9-10,13H2,1H3,(H,28,30)/t16-,18?;/m0./s1
InChIKeyOXBZDTNBPBFJSJ-DMYPFFKMSA-N
XLogP9.94
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.91
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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?
The IUPAC name of N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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 (CID 66634246) is N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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.
What is the SMILES notation for N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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?
The canonical SMILES for N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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 is Cc1nc2ncccc2cc1C(=O)NCc1ccc(C2=CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)N[C@@H](C)c1ccccc1C1CC=CCC1.
What is the InChIKey of N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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?
The InChIKey is OXBZDTNBPBFJSJ-DMYPFFKMSA-N. The full InChI is InChI=1S/C24H25N3O.C23H20F3N3O2/c1-16(20-12-6-7-13-21(20)18-9-4-3-5-10-18)27-24(28)22-15-19-11-8-14-25-23(19)26-17(22)2;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/h3-4,6-8,11-16,18H,5,9-10H2,1-2H3,(H,27,28);2-6,8,11-12H,7,9-10,13H2,1H3,(H,28,30)/t16-,18?;/m0./s1.
What are the key properties of N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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?
N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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 798.91 g/mol, XLogP of 9.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-cyclohex-3-en-1-ylphenyl)ethyl]-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 is sourced from PubChem (CID 66634246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).