N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide

C29H36F4N4O3S — CID 57461999

About N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide

N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide (PubChem CID 57461999) has the molecular formula C29H36F4N4O3S and a molecular weight of 596.69 g/mol. Its IUPAC name is N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide
• PubChem CID: 57461999
• Molecular Formula: C29H36F4N4O3S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)NC3CCCCC3)C2)c1
• InChI: InChI=1S/C29H36F4N4O3S/c1-20-18-36(27-11-10-22(30)16-26(27)29(31,32)33)14-15-37(20)41(39,40)25-9-5-8-24(17-25)35-13-12-21(19-35)28(38)34-23-6-3-2-4-7-23/h5,8-11,16-17,20-21,23H,2-4,6-7,12-15,18-19H2,1H3,(H,34,38)/t20-,21?/m1/s1
• InChIKey: JAXVVGKDGQTGCU-VQCQRNETSA-N
• XLogP: 5.02
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide (CID 57461999) is N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)NC3CCCCC3)C2)c1.

What is the InChIKey of N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide?

The InChIKey is JAXVVGKDGQTGCU-VQCQRNETSA-N. The full InChI is InChI=1S/C29H36F4N4O3S/c1-20-18-36(27-11-10-22(30)16-26(27)29(31,32)33)14-15-37(20)41(39,40)25-9-5-8-24(17-25)35-13-12-21(19-35)28(38)34-23-6-3-2-4-7-23/h5,8-11,16-17,20-21,23H,2-4,6-7,12-15,18-19H2,1H3,(H,34,38)/t20-,21?/m1/s1.

What are the key properties of N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide?

N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide has a molecular weight of 596.69 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 57461999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).