N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

C55H72Cl3N5O4S — CID 90875947

About N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (PubChem CID 90875947) has the molecular formula C55H72Cl3N5O4S and a molecular weight of 1005.64 g/mol. Its IUPAC name is N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
• PubChem CID: 90875947
• Molecular Formula: C55H72Cl3N5O4S
• Molecular Weight: 1005.64 g/mol
• Exact Mass: 1003.44
• IUPAC Name: N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3ccc(Cl)cc3Cl)c(=O)c2Sc2ccccc2NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c1
• InChI: InChI=1S/C55H72Cl3N5O4S/c1-9-13-14-15-16-17-18-19-20-21-22-27-49(64)59-39-30-31-41(57)44(36-39)60-51-50(53(66)63(62-51)45-32-29-38(56)35-42(45)58)68-48-26-24-23-25-43(48)61-52(65)46(10-2)67-47-33-28-37(54(5,6)11-3)34-40(47)55(7,8)12-4/h23-26,28-36,46,60,62H,9-22,27H2,1-8H3,(H,59,64)(H,61,65)
• InChIKey: HDRCGEAMVSXHNW-UHFFFAOYSA-N
• XLogP: 16.83
• 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	1005.64
LogP ≤ 5	16.83
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-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The IUPAC name of N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (CID 90875947) is N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

What is the SMILES notation for N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The canonical SMILES for N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3ccc(Cl)cc3Cl)c(=O)c2Sc2ccccc2NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c1.

What is the InChIKey of N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The InChIKey is HDRCGEAMVSXHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H72Cl3N5O4S/c1-9-13-14-15-16-17-18-19-20-21-22-27-49(64)59-39-30-31-41(57)44(36-39)60-51-50(53(66)63(62-51)45-32-29-38(56)35-42(45)58)68-48-26-24-23-25-43(48)61-52(65)46(10-2)67-47-33-28-37(54(5,6)11-3)34-40(47)55(7,8)12-4/h23-26,28-36,46,60,62H,9-22,27H2,1-8H3,(H,59,64)(H,61,65).

What are the key properties of N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide has a molecular weight of 1005.64 g/mol, XLogP of 16.83, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is sourced from PubChem (CID 90875947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).