[1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone

C25H29F3N2O4S — CID 24764916

About [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone

[1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 24764916) has the molecular formula C25H29F3N2O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
• PubChem CID: 24764916
• Molecular Formula: C25H29F3N2O4S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.18
• IUPAC Name: [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
• SMILES: Cc1ccc(C2(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)(O)C(F)(F)F)cc4)[C@H](C)C3)CC2)cc1
• InChI: InChI=1S/C25H29F3N2O4S/c1-17-4-6-20(7-5-17)24(12-13-24)22(31)29-14-15-30(18(2)16-29)35(33,34)21-10-8-19(9-11-21)23(3,32)25(26,27)28/h4-11,18,32H,12-16H2,1-3H3/t18-,23?/m1/s1
• InChIKey: MWFWTLFXEFDBCR-FKSKYRLFSA-N
• XLogP: 3.72
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?

The IUPAC name of [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 24764916) is [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone.

What is the SMILES notation for [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?

The canonical SMILES for [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1ccc(C2(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)(O)C(F)(F)F)cc4)[C@H](C)C3)CC2)cc1.

What is the InChIKey of [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?

The InChIKey is MWFWTLFXEFDBCR-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H29F3N2O4S/c1-17-4-6-20(7-5-17)24(12-13-24)22(31)29-14-15-30(18(2)16-29)35(33,34)21-10-8-19(9-11-21)23(3,32)25(26,27)28/h4-11,18,32H,12-16H2,1-3H3/t18-,23?/m1/s1.

What are the key properties of [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?

[1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 510.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24764916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).