6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C30H25F3N6O3 — CID 59314443

IUPAC6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)N(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H25F3N6O3/c1-18-16-39(17-35-18)22-13-20(30(31,32)33)12-21(14-22)36-28(40)26-6-4-5-19-11-23(7-8-25(19)26)42-24-9-10-34-27(15-24)37-29(41)38(2)3/h4-17H,1-3H3,(H,36,40)(H,34,37,41)
InChIKeyNDJLRAHQJLKHQT-UHFFFAOYSA-N
MW574.56 g/mol
LogP6.89
Rot. Bonds6

About 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 59314443) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID59314443
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)N(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H25F3N6O3/c1-18-16-39(17-35-18)22-13-20(30(31,32)33)12-21(14-22)36-28(40)26-6-4-5-19-11-23(7-8-25(19)26)42-24-9-10-34-27(15-24)37-29(41)38(2)3/h4-17H,1-3H3,(H,36,40)(H,34,37,41)
InChIKeyNDJLRAHQJLKHQT-UHFFFAOYSA-N
XLogP6.89
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 59314443) is 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is Cc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)N(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is NDJLRAHQJLKHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c1-18-16-39(17-35-18)22-13-20(30(31,32)33)12-21(14-22)36-28(40)26-6-4-5-19-11-23(7-8-25(19)26)42-24-9-10-34-27(15-24)37-29(41)38(2)3/h4-17H,1-3H3,(H,36,40)(H,34,37,41).
What are the key properties of 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 574.56 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 59314443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).