(2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one

About (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one

(2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (PubChem CID 118362579) has the molecular formula C24H25F6N7O and a molecular weight of 541.50 g/mol. Its IUPAC name is (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name	(2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
PubChem CID	118362579
Molecular Formula	C24H25F6N7O
Molecular Weight	541.50 g/mol
Exact Mass	541.20
IUPAC Name	(2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
SMILES	CC(C)n1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)n1
InChI	InChI=1S/C24H25F6N7O/c1-14(2)37-12-10-18(34-37)17-13-22(24(28,29)30,31-21(38)19(17)20-32-35-36-33-20)16-8-6-15(7-9-16)5-3-4-11-23(25,26)27/h6-10,12,14H,3-5,11,13H2,1-2H3,(H,31,38)(H,32,33,35,36)/t22-/m0/s1
InChIKey	DUPUNAGFMHSTPA-QFIPXVFZSA-N
XLogP	5.14
TPSA	101.38 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (CID 118362579) is (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is CC(C)n1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)n1.

What is the InChIKey of (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?

The InChIKey is DUPUNAGFMHSTPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25F6N7O/c1-14(2)37-12-10-18(34-37)17-13-22(24(28,29)30,31-21(38)19(17)20-32-35-36-33-20)16-8-6-15(7-9-16)5-3-4-11-23(25,26)27/h6-10,12,14H,3-5,11,13H2,1-2H3,(H,31,38)(H,32,33,35,36)/t22-/m0/s1.

What are the key properties of (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?

(2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one has a molecular weight of 541.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is sourced from PubChem (CID 118362579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).