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

C31H25F3N2O4 — CID 58263888

IUPACN-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(C(F)(F)F)c(C(=O)C=C(C)C)c4)cccc23)ccn1
InChIInChI=1S/C31H25F3N2O4/c1-18(2)14-27(37)24-15-19(10-11-25(24)31(32,33)34)16-28(38)22-7-4-8-23-21(22)6-5-9-29(23)40-20-12-13-36-26(17-20)30(39)35-3/h4-15,17H,16H2,1-3H3,(H,35,39)
InChIKeyKWLDZNYSBZRJBG-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.98
Rot. Bonds8

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

N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (PubChem CID 58263888) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
PubChem CID58263888
Molecular FormulaC31H25F3N2O4
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC NameN-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(C(F)(F)F)c(C(=O)C=C(C)C)c4)cccc23)ccn1
InChIInChI=1S/C31H25F3N2O4/c1-18(2)14-27(37)24-15-19(10-11-25(24)31(32,33)34)16-28(38)22-7-4-8-23-21(22)6-5-9-29(23)40-20-12-13-36-26(17-20)30(39)35-3/h4-15,17H,16H2,1-3H3,(H,35,39)
InChIKeyKWLDZNYSBZRJBG-UHFFFAOYSA-N
XLogP6.98
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.98
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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Related Compounds

rac-4-{[7-({[4-Chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585267
4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide
CID 23585318
4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585320
4-(5-((4-chlorophenyl)carbamoyl)naphthalen-2-yloxy)-N-methylpicolinamide
CID 24823896
N-methyl-4-(4-(3-(trifluoromethyl)benzamido)phenoxy)picolinamide
CID 25230662
Butan-2-yl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022575
Ethyl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022576
Methyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022577
Propan-2-yl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022580
Ethyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022595
Ethyl 3-hydroxy-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022623
N'-(3-ethoxynaphthalene-2-carbonyl)pyridine-2-carbohydrazide
CID 16390460

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (CID 58263888) is N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(C(F)(F)F)c(C(=O)C=C(C)C)c4)cccc23)ccn1.
What is the InChIKey of N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
The InChIKey is KWLDZNYSBZRJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c1-18(2)14-27(37)24-15-19(10-11-25(24)31(32,33)34)16-28(38)22-7-4-8-23-21(22)6-5-9-29(23)40-20-12-13-36-26(17-20)30(39)35-3/h4-15,17H,16H2,1-3H3,(H,35,39).
What are the key properties of N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?
N-methyl-4-[5-[2-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 6.98, 8 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-[3-(3-methylbut-2-enoyl)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 58263888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).