N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide

C32H27F3N2O4 — CID 58263705

IUPACN-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c4)cccc23)ccn1
InChIInChI=1S/C32H27F3N2O4/c1-19(2)14-22(38)17-21-11-10-20(15-27(21)32(33,34)35)16-29(39)25-7-4-8-26-24(25)6-5-9-30(26)41-23-12-13-37-28(18-23)31(40)36-3/h4-15,18H,16-17H2,1-3H3,(H,36,40)
InChIKeyNYDJQTTWFDTHPO-UHFFFAOYSA-N
MW560.57 g/mol
LogP6.91
Rot. Bonds9

About N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide

N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (PubChem CID 58263705) has the molecular formula C32H27F3N2O4 and a molecular weight of 560.57 g/mol. Its IUPAC name is N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
PubChem CID58263705
Molecular FormulaC32H27F3N2O4
Molecular Weight560.57 g/mol
Exact Mass560.19
IUPAC NameN-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c4)cccc23)ccn1
InChIInChI=1S/C32H27F3N2O4/c1-19(2)14-22(38)17-21-11-10-20(15-27(21)32(33,34)35)16-29(39)25-7-4-8-26-24(25)6-5-9-30(26)41-23-12-13-37-28(18-23)31(40)36-3/h4-15,18H,16-17H2,1-3H3,(H,36,40)
InChIKeyNYDJQTTWFDTHPO-UHFFFAOYSA-N
XLogP6.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (CID 58263705) is N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c4)cccc23)ccn1.
What is the InChIKey of N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
The InChIKey is NYDJQTTWFDTHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O4/c1-19(2)14-22(38)17-21-11-10-20(15-27(21)32(33,34)35)16-29(39)25-7-4-8-26-24(25)6-5-9-30(26)41-23-12-13-37-28(18-23)31(40)36-3/h4-15,18H,16-17H2,1-3H3,(H,36,40).
What are the key properties of N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide has a molecular weight of 560.57 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-[2-[4-(4-methyl-2-oxopent-3-enyl)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 58263705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).