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

C25H25F6N7O — CID 118362580

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

(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (PubChem CID 118362580) has the molecular formula C25H25F6N7O and a molecular weight of 553.51 g/mol. Its IUPAC name is (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
• PubChem CID: 118362580
• Molecular Formula: C25H25F6N7O
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.20
• IUPAC Name: (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
• SMILES: O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1c1nn[nH]n1
• InChI: InChI=1S/C25H25F6N7O/c26-24(27,28)11-2-1-3-15-6-8-17(9-7-15)23(25(29,30)31)13-18(19-10-12-38(35-19)14-16-4-5-16)20(22(39)32-23)21-33-36-37-34-21/h6-10,12,16H,1-5,11,13-14H2,(H,32,39)(H,33,34,36,37)/t23-/m0/s1
• InChIKey: ZZVLMHCBMDEQKG-QHCPKHFHSA-N
• XLogP: 4.97
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (CID 118362580) is (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1c1nn[nH]n1.

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

The InChIKey is ZZVLMHCBMDEQKG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F6N7O/c26-24(27,28)11-2-1-3-15-6-8-17(9-7-15)23(25(29,30)31)13-18(19-10-12-38(35-19)14-16-4-5-16)20(22(39)32-23)21-33-36-37-34-21/h6-10,12,16H,1-5,11,13-14H2,(H,32,39)(H,33,34,36,37)/t23-/m0/s1.

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

(2S)-4-[1-(cyclopropylmethyl)pyrazol-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 553.51 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[1-(cyclopropylmethyl)pyrazol-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 118362580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).