N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide

C29H24FN3O3 — CID 24968594

IUPACN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(F)nc2)c2ccccc12
InChIInChI=1S/C29H24FN3O3/c1-29(2,3)19-13-18(15-31)27(36-4)24(14-19)33-28(35)26(34)23-11-10-20(17-9-12-25(30)32-16-17)21-7-5-6-8-22(21)23/h5-14,16H,1-4H3,(H,33,35)
InChIKeyDLIGLZOVDFBTKM-UHFFFAOYSA-N
MW481.53 g/mol
LogP6.04
Rot. Bonds5

About N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24968594) has the molecular formula C29H24FN3O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide
PubChem CID24968594
Molecular FormulaC29H24FN3O3
Molecular Weight481.53 g/mol
Exact Mass481.18
IUPAC NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(F)nc2)c2ccccc12
InChIInChI=1S/C29H24FN3O3/c1-29(2,3)19-13-18(15-31)27(36-4)24(14-19)33-28(35)26(34)23-11-10-20(17-9-12-25(30)32-16-17)21-7-5-6-8-22(21)23/h5-14,16H,1-4H3,(H,33,35)
InChIKeyDLIGLZOVDFBTKM-UHFFFAOYSA-N
XLogP6.04
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 24968590
CID 24968590
CID 24968591
CID 24968591
CID 24967901
CID 24967901
CID 24968592
CID 24968592
CID 162645032
CID 162645032
CID 162645266
CID 162645266
CID 162649414
CID 162649414
CID 162671228
CID 162671228
CID 155379321
CID 155379321
CID 155379501
CID 155379501
CID 155379573
CID 155379573
CID 1075603
CID 1075603

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide (CID 24968594) is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(F)nc2)c2ccccc12.
What is the InChIKey of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is DLIGLZOVDFBTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3/c1-29(2,3)19-13-18(15-31)27(36-4)24(14-19)33-28(35)26(34)23-11-10-20(17-9-12-25(30)32-16-17)21-7-5-6-8-22(21)23/h5-14,16H,1-4H3,(H,33,35).
What are the key properties of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide?
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 481.53 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-[4-(6-fluoro-3-pyridinyl)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24968594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).