[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate

C40H39F5N4O7 — CID 11239738

IUPAC[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate
SMILESCCNC(=O)C(CCOCC(=O)Oc1c(F)cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)NCC)c1ccccc1
InChIInChI=1S/C40H39F5N4O7/c1-5-46-37(53)39(38(54)47-6-2,25-12-8-7-9-13-25)20-21-55-23-31(50)56-34-29(41)22-30(32(33(34)42)36(52)49(3)4)48-35(51)28-15-11-10-14-27(28)24-16-18-26(19-17-24)40(43,44)45/h7-19,22H,5-6,20-21,23H2,1-4H3,(H,46,53)(H,47,54)(H,48,51)
InChIKeyFGUDUHZJRGCBDT-UHFFFAOYSA-N
MW782.76 g/mol
LogP6.13
Rot. Bonds15

About [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate

[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate (PubChem CID 11239738) has the molecular formula C40H39F5N4O7 and a molecular weight of 782.76 g/mol. Its IUPAC name is [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate.

Molecular Properties

Compound Name[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate
PubChem CID11239738
Molecular FormulaC40H39F5N4O7
Molecular Weight782.76 g/mol
Exact Mass782.27
IUPAC Name[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate
SMILESCCNC(=O)C(CCOCC(=O)Oc1c(F)cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)NCC)c1ccccc1
InChIInChI=1S/C40H39F5N4O7/c1-5-46-37(53)39(38(54)47-6-2,25-12-8-7-9-13-25)20-21-55-23-31(50)56-34-29(41)22-30(32(33(34)42)36(52)49(3)4)48-35(51)28-15-11-10-14-27(28)24-16-18-26(19-17-24)40(43,44)45/h7-19,22H,5-6,20-21,23H2,1-4H3,(H,46,53)(H,47,54)(H,48,51)
InChIKeyFGUDUHZJRGCBDT-UHFFFAOYSA-N
XLogP6.13
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.76
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate?
The IUPAC name of [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate (CID 11239738) is [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate.
What is the SMILES notation for [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate?
The canonical SMILES for [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate is CCNC(=O)C(CCOCC(=O)Oc1c(F)cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)NCC)c1ccccc1.
What is the InChIKey of [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate?
The InChIKey is FGUDUHZJRGCBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F5N4O7/c1-5-46-37(53)39(38(54)47-6-2,25-12-8-7-9-13-25)20-21-55-23-31(50)56-34-29(41)22-30(32(33(34)42)36(52)49(3)4)48-35(51)28-15-11-10-14-27(28)24-16-18-26(19-17-24)40(43,44)45/h7-19,22H,5-6,20-21,23H2,1-4H3,(H,46,53)(H,47,54)(H,48,51).
What are the key properties of [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate?
[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate has a molecular weight of 782.76 g/mol, XLogP of 6.13, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl] 2-[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutoxy]acetate is sourced from PubChem (CID 11239738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).