N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate

C43H36F3N5O4 — CID 157071354

IUPACN-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate
SMILESCOc1ccc(-c2ccc(C(C)NC(=O)c3cc4cccnc4nc3C)cc2)cc1.Cc1nc2ncccc2cc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23N3O2.C18H13F3N2O2/c1-16(18-6-8-19(9-7-18)20-10-12-22(30-3)13-11-20)28-25(29)23-15-21-5-4-14-26-24(21)27-17(23)2;1-11-15(9-13-5-3-7-22-16(13)23-11)17(24)25-10-12-4-2-6-14(8-12)18(19,20)21/h4-16H,1-3H3,(H,28,29);2-9H,10H2,1H3
InChIKeyACLWBUKEAWTZOR-UHFFFAOYSA-N
MW743.79 g/mol
LogP9.42
Rot. Bonds8

About N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate

N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 157071354) has the molecular formula C43H36F3N5O4 and a molecular weight of 743.79 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound NameN-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID157071354
Molecular FormulaC43H36F3N5O4
Molecular Weight743.79 g/mol
Exact Mass743.27
IUPAC NameN-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate
SMILESCOc1ccc(-c2ccc(C(C)NC(=O)c3cc4cccnc4nc3C)cc2)cc1.Cc1nc2ncccc2cc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23N3O2.C18H13F3N2O2/c1-16(18-6-8-19(9-7-18)20-10-12-22(30-3)13-11-20)28-25(29)23-15-21-5-4-14-26-24(21)27-17(23)2;1-11-15(9-13-5-3-7-22-16(13)23-11)17(24)25-10-12-4-2-6-14(8-12)18(19,20)21/h4-16H,1-3H3,(H,28,29);2-9H,10H2,1H3
InChIKeyACLWBUKEAWTZOR-UHFFFAOYSA-N
XLogP9.42
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.79
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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US10030016, Example 5.5
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate (CID 157071354) is N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate is COc1ccc(-c2ccc(C(C)NC(=O)c3cc4cccnc4nc3C)cc2)cc1.Cc1nc2ncccc2cc1C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is ACLWBUKEAWTZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.C18H13F3N2O2/c1-16(18-6-8-19(9-7-18)20-10-12-22(30-3)13-11-20)28-25(29)23-15-21-5-4-14-26-24(21)27-17(23)2;1-11-15(9-13-5-3-7-22-16(13)23-11)17(24)25-10-12-4-2-6-14(8-12)18(19,20)21/h4-16H,1-3H3,(H,28,29);2-9H,10H2,1H3.
What are the key properties of N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 743.79 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 157071354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).