N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide

C27H33F4N5O3 — CID 176668423

About N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide

N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide (PubChem CID 176668423) has the molecular formula C27H33F4N5O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
• PubChem CID: 176668423
• Molecular Formula: C27H33F4N5O3
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
• SMILES: C=CCn1nccc1C(=O)NC(C(=O)Nc1ccc(C(C)C(=O)N(C)CC(F)(F)F)cc1F)C1CCCCC1
• InChI: InChI=1S/C27H33F4N5O3/c1-4-14-36-22(12-13-32-36)24(37)34-23(18-8-6-5-7-9-18)25(38)33-21-11-10-19(15-20(21)28)17(2)26(39)35(3)16-27(29,30)31/h4,10-13,15,17-18,23H,1,5-9,14,16H2,2-3H3,(H,33,38)(H,34,37)
• InChIKey: CREZZBYKBJVZIF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide (CID 176668423) is N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide is C=CCn1nccc1C(=O)NC(C(=O)Nc1ccc(C(C)C(=O)N(C)CC(F)(F)F)cc1F)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?

The InChIKey is CREZZBYKBJVZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N5O3/c1-4-14-36-22(12-13-32-36)24(37)34-23(18-8-6-5-7-9-18)25(38)33-21-11-10-19(15-20(21)28)17(2)26(39)35(3)16-27(29,30)31/h4,10-13,15,17-18,23H,1,5-9,14,16H2,2-3H3,(H,33,38)(H,34,37).

What are the key properties of N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?

N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide is sourced from PubChem (CID 176668423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).