[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C24H28F3N3O4S — CID 53325153

IUPAC[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H28F3N3O4S/c1-16(24(25,26)27)34-22-7-6-20(35(3,32)33)13-21(22)23(31)30-14-17-4-5-19(12-18(17)15-30)29-10-8-28(2)9-11-29/h4-7,12-13,16H,8-11,14-15H2,1-3H3/t16-/m0/s1
InChIKeyPGCHCAHHIBWCPB-INIZCTEOSA-N
MW511.57 g/mol
LogP3.33
Rot. Bonds5

About [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 53325153) has the molecular formula C24H28F3N3O4S and a molecular weight of 511.57 g/mol. Its IUPAC name is [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID53325153
Molecular FormulaC24H28F3N3O4S
Molecular Weight511.57 g/mol
Exact Mass511.18
IUPAC Name[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H28F3N3O4S/c1-16(24(25,26)27)34-22-7-6-20(35(3,32)33)13-21(22)23(31)30-14-17-4-5-19(12-18(17)15-30)29-10-8-28(2)9-11-29/h4-7,12-13,16H,8-11,14-15H2,1-3H3/t16-/m0/s1
InChIKeyPGCHCAHHIBWCPB-INIZCTEOSA-N
XLogP3.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 53325153) is [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is PGCHCAHHIBWCPB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28F3N3O4S/c1-16(24(25,26)27)34-22-7-6-20(35(3,32)33)13-21(22)23(31)30-14-17-4-5-19(12-18(17)15-30)29-10-8-28(2)9-11-29/h4-7,12-13,16H,8-11,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 511.57 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 53325153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).