N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C27H27F3N2O3 — CID 155262068

IUPACN-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC/C(=N\C(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CN(CCCCO)C1
InChIInChI=1S/C27H27F3N2O3/c1-18(21-16-32(17-21)13-2-3-14-33)31-26(34)20-7-12-24-19(15-20)5-4-6-25(24)35-23-10-8-22(9-11-23)27(28,29)30/h4-12,15,21,33H,2-3,13-14,16-17H2,1H3/b31-18+
InChIKeyGKVCLKZVYYDFFY-FDAWAROLSA-N
MW484.52 g/mol
LogP5.96
Rot. Bonds8

About N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155262068) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155262068
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC NameN-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC/C(=N\C(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CN(CCCCO)C1
InChIInChI=1S/C27H27F3N2O3/c1-18(21-16-32(17-21)13-2-3-14-33)31-26(34)20-7-12-24-19(15-20)5-4-6-25(24)35-23-10-8-22(9-11-23)27(28,29)30/h4-12,15,21,33H,2-3,13-14,16-17H2,1H3/b31-18+
InChIKeyGKVCLKZVYYDFFY-FDAWAROLSA-N
XLogP5.96
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155262068) is N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C/C(=N\C(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CN(CCCCO)C1.
What is the InChIKey of N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is GKVCLKZVYYDFFY-FDAWAROLSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-18(21-16-32(17-21)13-2-3-14-33)31-26(34)20-7-12-24-19(15-20)5-4-6-25(24)35-23-10-8-22(9-11-23)27(28,29)30/h4-12,15,21,33H,2-3,13-14,16-17H2,1H3/b31-18+.
What are the key properties of N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-hydroxybutyl)azetidin-3-yl]ethylidene]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155262068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).