N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

C54H71Cl4N5O4S — CID 54272503

About N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (PubChem CID 54272503) has the molecular formula C54H71Cl4N5O4S and a molecular weight of 1028.07 g/mol. Its IUPAC name is N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
• PubChem CID: 54272503
• Molecular Formula: C54H71Cl4N5O4S
• Molecular Weight: 1028.07 g/mol
• Exact Mass: 1025.40
• IUPAC Name: N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2SC2C=CC=CC2NC(=O)C(CC)Oc2ccc(C(C)CC)cc2C(C)(C)CC)c1
• InChI: InChI=1S/C54H71Cl4N5O4S/c1-8-12-13-14-15-16-17-18-19-20-21-26-48(64)59-38-28-29-40(56)44(34-38)60-51-50(53(66)63(62-51)49-41(57)32-37(55)33-42(49)58)68-47-25-23-22-24-43(47)61-52(65)45(10-3)67-46-30-27-36(35(5)9-2)31-39(46)54(6,7)11-4/h22-25,27-35,43,45,47,60,62H,8-21,26H2,1-7H3,(H,59,64)(H,61,65)
• InChIKey: RLDHLDHJQAPXKC-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 117.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.07
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The IUPAC name of N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (CID 54272503) is N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

What is the SMILES notation for N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The canonical SMILES for N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2SC2C=CC=CC2NC(=O)C(CC)Oc2ccc(C(C)CC)cc2C(C)(C)CC)c1.

What is the InChIKey of N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The InChIKey is RLDHLDHJQAPXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71Cl4N5O4S/c1-8-12-13-14-15-16-17-18-19-20-21-26-48(64)59-38-28-29-40(56)44(34-38)60-51-50(53(66)63(62-51)49-41(57)32-37(55)33-42(49)58)68-47-25-23-22-24-43(47)61-52(65)45(10-3)67-46-30-27-36(35(5)9-2)31-39(46)54(6,7)11-4/h22-25,27-35,43,45,47,60,62H,8-21,26H2,1-7H3,(H,59,64)(H,61,65).

What are the key properties of N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide has a molecular weight of 1028.07 g/mol, XLogP of 16.29, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is sourced from PubChem (CID 54272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).