N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide

C23H23F4N5O6 — CID 19818664

About N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide

N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide (PubChem CID 19818664) has the molecular formula C23H23F4N5O6 and a molecular weight of 541.46 g/mol. Its IUPAC name is N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide
• PubChem CID: 19818664
• Molecular Formula: C23H23F4N5O6
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide
• SMILES: CC(=O)c1ccc(OCC(O)COc2cc(NC(=O)c3nn[nH]n3)c(C)cc2F)c(CCC(F)(F)F)c1O
• InChI: InChI=1S/C23H23F4N5O6/c1-11-7-16(24)19(8-17(11)28-22(36)21-29-31-32-30-21)38-10-13(34)9-37-18-4-3-14(12(2)33)20(35)15(18)5-6-23(25,26)27/h3-4,7-8,13,34-35H,5-6,9-10H2,1-2H3,(H,28,36)(H,29,30,31,32)
• InChIKey: ZFOCFSXGJMXCRA-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 159.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide?

The IUPAC name of N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide (CID 19818664) is N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide.

What is the SMILES notation for N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide?

The canonical SMILES for N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide is CC(=O)c1ccc(OCC(O)COc2cc(NC(=O)c3nn[nH]n3)c(C)cc2F)c(CCC(F)(F)F)c1O.

What is the InChIKey of N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide?

The InChIKey is ZFOCFSXGJMXCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O6/c1-11-7-16(24)19(8-17(11)28-22(36)21-29-31-32-30-21)38-10-13(34)9-37-18-4-3-14(12(2)33)20(35)15(18)5-6-23(25,26)27/h3-4,7-8,13,34-35H,5-6,9-10H2,1-2H3,(H,28,36)(H,29,30,31,32).

What are the key properties of N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide?

N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide has a molecular weight of 541.46 g/mol, XLogP of 3.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 19818664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).