(2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C23H21F6N5O4S — CID 136970073

About (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 136970073) has the molecular formula C23H21F6N5O4S and a molecular weight of 577.51 g/mol. Its IUPAC name is (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 136970073
• Molecular Formula: C23H21F6N5O4S
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.12
• IUPAC Name: (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: CC(O)c1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)s1
• InChI: InChI=1S/C23H21F6N5O4S/c1-12(35)16-7-8-17(39-16)15-11-21(23(27,28)29,30-19(36)18(15)34-20(37)31-32-33-34)13-3-5-14(6-4-13)38-10-2-9-22(24,25)26/h3-8,12,35H,2,9-11H2,1H3,(H,30,36)(H,31,33,37)/t12?,21-/m0/s1
• InChIKey: OLRFZXNKUYOPOO-FHQWGVRCSA-N
• XLogP: 4.15
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 136970073) is (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CC(O)c1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)s1.

What is the InChIKey of (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is OLRFZXNKUYOPOO-FHQWGVRCSA-N. The full InChI is InChI=1S/C23H21F6N5O4S/c1-12(35)16-7-8-17(39-16)15-11-21(23(27,28)29,30-19(36)18(15)34-20(37)31-32-33-34)13-3-5-14(6-4-13)38-10-2-9-22(24,25)26/h3-8,12,35H,2,9-11H2,1H3,(H,30,36)(H,31,33,37)/t12?,21-/m0/s1.

What are the key properties of (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

(2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 577.51 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 136970073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).