6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid

C29H25F6N3O3 — CID 11307708

IUPAC6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid
SMILESCCc1cnc(N(CCCOc2ccc3cc(C(=O)O)ccc3c2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C29H25F6N3O3/c1-2-18-15-36-27(37-16-18)38(17-22-6-8-23(28(30,31)32)14-25(22)29(33,34)35)10-3-11-41-24-9-7-19-12-21(26(39)40)5-4-20(19)13-24/h4-9,12-16H,2-3,10-11,17H2,1H3,(H,39,40)
InChIKeyBVEIZOACBHUDKX-UHFFFAOYSA-N
MW577.53 g/mol
LogP7.40
Rot. Bonds10

About 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid

6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid (PubChem CID 11307708) has the molecular formula C29H25F6N3O3 and a molecular weight of 577.53 g/mol. Its IUPAC name is 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid
PubChem CID11307708
Molecular FormulaC29H25F6N3O3
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC Name6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid
SMILESCCc1cnc(N(CCCOc2ccc3cc(C(=O)O)ccc3c2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C29H25F6N3O3/c1-2-18-15-36-27(37-16-18)38(17-22-6-8-23(28(30,31)32)14-25(22)29(33,34)35)10-3-11-41-24-9-7-19-12-21(26(39)40)5-4-20(19)13-24/h4-9,12-16H,2-3,10-11,17H2,1H3,(H,39,40)
InChIKeyBVEIZOACBHUDKX-UHFFFAOYSA-N
XLogP7.40
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid (CID 11307708) is 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid is CCc1cnc(N(CCCOc2ccc3cc(C(=O)O)ccc3c2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1.
What is the InChIKey of 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid?
The InChIKey is BVEIZOACBHUDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N3O3/c1-2-18-15-36-27(37-16-18)38(17-22-6-8-23(28(30,31)32)14-25(22)29(33,34)35)10-3-11-41-24-9-7-19-12-21(26(39)40)5-4-20(19)13-24/h4-9,12-16H,2-3,10-11,17H2,1H3,(H,39,40).
What are the key properties of 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid?
6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid has a molecular weight of 577.53 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 11307708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).