(3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide

C22H29F4N3O — CID 170134383

About (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide

(3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide (PubChem CID 170134383) has the molecular formula C22H29F4N3O and a molecular weight of 427.49 g/mol. Its IUPAC name is (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide.

Molecular Properties

• Compound Name: (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide
• PubChem CID: 170134383
• Molecular Formula: C22H29F4N3O
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.22
• IUPAC Name: (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide
• SMILES: C[C@H](CC(=O)Nc1c(C2CCC2)c(CC2C=CC=CC2)nn1C)C(F)(F)C(C)(F)F
• InChI: InChI=1S/C22H29F4N3O/c1-14(22(25,26)21(2,23)24)12-18(30)27-20-19(16-10-7-11-16)17(28-29(20)3)13-15-8-5-4-6-9-15/h4-6,8,14-16H,7,9-13H2,1-3H3,(H,27,30)/t14-,15?/m1/s1
• InChIKey: WTDXYHCIMKMHJJ-GICMACPYSA-N
• XLogP: 5.62
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide?

The IUPAC name of (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide (CID 170134383) is (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide.

What is the SMILES notation for (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide?

The canonical SMILES for (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide is C[C@H](CC(=O)Nc1c(C2CCC2)c(CC2C=CC=CC2)nn1C)C(F)(F)C(C)(F)F.

What is the InChIKey of (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide?

The InChIKey is WTDXYHCIMKMHJJ-GICMACPYSA-N. The full InChI is InChI=1S/C22H29F4N3O/c1-14(22(25,26)21(2,23)24)12-18(30)27-20-19(16-10-7-11-16)17(28-29(20)3)13-15-8-5-4-6-9-15/h4-6,8,14-16H,7,9-13H2,1-3H3,(H,27,30)/t14-,15?/m1/s1.

What are the key properties of (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide?

(3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide has a molecular weight of 427.49 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-cyclobutyl-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-methylpyrazol-5-yl]-4,4,5,5-tetrafluoro-3-methylhexanamide is sourced from PubChem (CID 170134383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).