2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid

C30H27F3N2O5 — CID 20602360

IUPAC2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid
SMILESCCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4cc(C(F)(F)F)ccc4C(=O)O)cn3)ccc2c1
InChIInChI=1S/C30H27F3N2O5/c1-3-22(4-2)39-23-9-6-20-15-24(10-7-19(20)14-23)40-28-12-5-18(17-34-28)13-27(36)35-26-16-21(30(31,32)33)8-11-25(26)29(37)38/h5-12,14-17,22H,3-4,13H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyYOMAOFWNUQCPQC-UHFFFAOYSA-N
MW552.55 g/mol
LogP7.49
Rot. Bonds10

About 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid

2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid (PubChem CID 20602360) has the molecular formula C30H27F3N2O5 and a molecular weight of 552.55 g/mol. Its IUPAC name is 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid
PubChem CID20602360
Molecular FormulaC30H27F3N2O5
Molecular Weight552.55 g/mol
Exact Mass552.19
IUPAC Name2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid
SMILESCCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4cc(C(F)(F)F)ccc4C(=O)O)cn3)ccc2c1
InChIInChI=1S/C30H27F3N2O5/c1-3-22(4-2)39-23-9-6-20-15-24(10-7-19(20)14-23)40-28-12-5-18(17-34-28)13-27(36)35-26-16-21(30(31,32)33)8-11-25(26)29(37)38/h5-12,14-17,22H,3-4,13H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyYOMAOFWNUQCPQC-UHFFFAOYSA-N
XLogP7.49
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid (CID 20602360) is 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid is CCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4cc(C(F)(F)F)ccc4C(=O)O)cn3)ccc2c1.
What is the InChIKey of 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid?
The InChIKey is YOMAOFWNUQCPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O5/c1-3-22(4-2)39-23-9-6-20-15-24(10-7-19(20)14-23)40-28-12-5-18(17-34-28)13-27(36)35-26-16-21(30(31,32)33)8-11-25(26)29(37)38/h5-12,14-17,22H,3-4,13H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid?
2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid has a molecular weight of 552.55 g/mol, XLogP of 7.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 20602360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).