5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide

C51H68Cl3N5O5 — CID 118241000

IUPAC5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCNC(=O)c1cc(C2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)n(C(C)C)n1
InChIInChI=1S/C51H68Cl3N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-46(60)58(4)29-28-55-50(61)44-31-45(59(56-44)35(2)3)37-32-51(62,33-37)40-27-26-38(30-43(40)54)63-34-39-48(57-64-49(39)36-24-25-36)47-41(52)21-20-22-42(47)53/h12-13,20-22,26-27,30-31,35-37,62H,5-11,14-19,23-25,28-29,32-34H2,1-4H3,(H,55,61)/b13-12-
InChIKeyJCSHYWIBTDUPSC-SEYXRHQNSA-N
MW937.49 g/mol
LogP13.53
Rot. Bonds27

About 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide

5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide (PubChem CID 118241000) has the molecular formula C51H68Cl3N5O5 and a molecular weight of 937.49 g/mol. Its IUPAC name is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide
PubChem CID118241000
Molecular FormulaC51H68Cl3N5O5
Molecular Weight937.49 g/mol
Exact Mass935.43
IUPAC Name5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCNC(=O)c1cc(C2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)n(C(C)C)n1
InChIInChI=1S/C51H68Cl3N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-46(60)58(4)29-28-55-50(61)44-31-45(59(56-44)35(2)3)37-32-51(62,33-37)40-27-26-38(30-43(40)54)63-34-39-48(57-64-49(39)36-24-25-36)47-41(52)21-20-22-42(47)53/h12-13,20-22,26-27,30-31,35-37,62H,5-11,14-19,23-25,28-29,32-34H2,1-4H3,(H,55,61)/b13-12-
InChIKeyJCSHYWIBTDUPSC-SEYXRHQNSA-N
XLogP13.53
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.49
LogP ≤ 513.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide (CID 118241000) is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCNC(=O)c1cc(C2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)n(C(C)C)n1.
What is the InChIKey of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is JCSHYWIBTDUPSC-SEYXRHQNSA-N. The full InChI is InChI=1S/C51H68Cl3N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-46(60)58(4)29-28-55-50(61)44-31-45(59(56-44)35(2)3)37-32-51(62,33-37)40-27-26-38(30-43(40)54)63-34-39-48(57-64-49(39)36-24-25-36)47-41(52)21-20-22-42(47)53/h12-13,20-22,26-27,30-31,35-37,62H,5-11,14-19,23-25,28-29,32-34H2,1-4H3,(H,55,61)/b13-12-.
What are the key properties of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide?
5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 937.49 g/mol, XLogP of 13.53, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 118241000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).