2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide

C36H30F9N9O4S — CID 71572666

IUPAC2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)n2)CC1)N/N=C/C1NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C36H30F9N9O4S/c37-34(38,39)21-3-7-27(8-4-21)54-31(56)28(50-33(54)58)16-46-51-29(55)18-53-11-9-52(10-12-53)17-26-19-59-30(47-26)20-1-5-24(6-2-20)48-32(57)49-25-14-22(35(40,41)42)13-23(15-25)36(43,44)45/h1-8,13-16,19,28H,9-12,17-18H2,(H,50,58)(H,51,55)(H2,48,49,57)/b46-16+
InChIKeyLCYIMPGWTVQBHA-JGKJQCDESA-N
MW855.74 g/mol
LogP6.86
Rot. Bonds10

About 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide

2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide (PubChem CID 71572666) has the molecular formula C36H30F9N9O4S and a molecular weight of 855.74 g/mol. Its IUPAC name is 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide
PubChem CID71572666
Molecular FormulaC36H30F9N9O4S
Molecular Weight855.74 g/mol
Exact Mass855.20
IUPAC Name2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)n2)CC1)N/N=C/C1NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C36H30F9N9O4S/c37-34(38,39)21-3-7-27(8-4-21)54-31(56)28(50-33(54)58)16-46-51-29(55)18-53-11-9-52(10-12-53)17-26-19-59-30(47-26)20-1-5-24(6-2-20)48-32(57)49-25-14-22(35(40,41)42)13-23(15-25)36(43,44)45/h1-8,13-16,19,28H,9-12,17-18H2,(H,50,58)(H,51,55)(H2,48,49,57)/b46-16+
InChIKeyLCYIMPGWTVQBHA-JGKJQCDESA-N
XLogP6.86
TPSA151.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.74
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide (CID 71572666) is 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide is O=C(CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)n2)CC1)N/N=C/C1NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide?
The InChIKey is LCYIMPGWTVQBHA-JGKJQCDESA-N. The full InChI is InChI=1S/C36H30F9N9O4S/c37-34(38,39)21-3-7-27(8-4-21)54-31(56)28(50-33(54)58)16-46-51-29(55)18-53-11-9-52(10-12-53)17-26-19-59-30(47-26)20-1-5-24(6-2-20)48-32(57)49-25-14-22(35(40,41)42)13-23(15-25)36(43,44)45/h1-8,13-16,19,28H,9-12,17-18H2,(H,50,58)(H,51,55)(H2,48,49,57)/b46-16+.
What are the key properties of 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide?
2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide has a molecular weight of 855.74 g/mol, XLogP of 6.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 71572666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).