4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde

C57H72ClF5N6O5S4 — CID 144671649

About 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde

4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde (PubChem CID 144671649) has the molecular formula C57H72ClF5N6O5S4 and a molecular weight of 1179.95 g/mol. Its IUPAC name is 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde
• PubChem CID: 144671649
• Molecular Formula: C57H72ClF5N6O5S4
• Molecular Weight: 1179.95 g/mol
• Exact Mass: 1178.41
• IUPAC Name: 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde
• SMILES: CC.CCCN1CCC(C=O)CC1.CO.CO.CSc1c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NSc6ccccc6F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
• InChI: InChI=1S/C44H41ClF5N5O2S4.C9H17NO.C2H6.2CH4O/c1-27(2)55-28(3)43(58-4)41(42(55)29-9-11-31(45)12-10-29)30-23-32(46)25-35(24-30)54-21-19-53(20-22-54)34-15-13-33(14-16-34)51-59-36-17-18-38(40(26-36)61(56,57)44(48,49)50)52-60-39-8-6-5-7-37(39)47;1-2-5-10-6-3-9(8-11)4-7-10;3*1-2/h5-18,23-27,51-52H,19-22H2,1-4H3;8-9H,2-7H2,1H3;1-2H3;2*2H,1H3
• InChIKey: OZLVXFUFXGDPGQ-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 130.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.95
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde?

The IUPAC name of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde (CID 144671649) is 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde.

What is the SMILES notation for 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde?

The canonical SMILES for 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde is CC.CCCN1CCC(C=O)CC1.CO.CO.CSc1c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NSc6ccccc6F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C.

What is the InChIKey of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde?

The InChIKey is OZLVXFUFXGDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41ClF5N5O2S4.C9H17NO.C2H6.2CH4O/c1-27(2)55-28(3)43(58-4)41(42(55)29-9-11-31(45)12-10-29)30-23-32(46)25-35(24-30)54-21-19-53(20-22-54)34-15-13-33(14-16-34)51-59-36-17-18-38(40(26-36)61(56,57)44(48,49)50)52-60-39-8-6-5-7-37(39)47;1-2-5-10-6-3-9(8-11)4-7-10;3*1-2/h5-18,23-27,51-52H,19-22H2,1-4H3;8-9H,2-7H2,1H3;1-2H3;2*2H,1H3.

What are the key properties of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde?

4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde has a molecular weight of 1179.95 g/mol, XLogP of 14.77, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde is sourced from PubChem (CID 144671649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).