2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide

C27H27FN6O4 — CID 3180876

IUPAC2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H27FN6O4/c1-18-9-14-23(38-18)26-30-32-33(31-26)17-24(35)34(21-6-3-2-4-7-21)25(19-10-12-20(28)13-11-19)27(36)29-16-22-8-5-15-37-22/h2-4,6-7,9-14,22,25H,5,8,15-17H2,1H3,(H,29,36)
InChIKeyOEBVTYTVVQLKPI-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.45
Rot. Bonds9

About 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide

2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3180876) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3180876
Molecular FormulaC27H27FN6O4
Molecular Weight518.55 g/mol
Exact Mass518.21
IUPAC Name2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H27FN6O4/c1-18-9-14-23(38-18)26-30-32-33(31-26)17-24(35)34(21-6-3-2-4-7-21)25(19-10-12-20(28)13-11-19)27(36)29-16-22-8-5-15-37-22/h2-4,6-7,9-14,22,25H,5,8,15-17H2,1H3,(H,29,36)
InChIKeyOEBVTYTVVQLKPI-UHFFFAOYSA-N
XLogP3.45
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide (CID 3180876) is 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is OEBVTYTVVQLKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-18-9-14-23(38-18)26-30-32-33(31-26)17-24(35)34(21-6-3-2-4-7-21)25(19-10-12-20(28)13-11-19)27(36)29-16-22-8-5-15-37-22/h2-4,6-7,9-14,22,25H,5,8,15-17H2,1H3,(H,29,36).
What are the key properties of 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 518.55 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).