1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C34H28F3N5O5S — CID 10122608

IUPAC1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)NCc4ccc(C(F)(F)F)cc4)c3)cc21
InChIInChI=1S/C34H28F3N5O5S/c1-42-28-17-26(47-25-4-2-3-23(16-25)39-32(44)38-18-21-5-9-22(10-6-21)34(35,36)37)13-14-27(28)40-30(42)19-46-24-11-7-20(8-12-24)15-29-31(43)41-33(45)48-29/h2-14,16-17,29H,15,18-19H2,1H3,(H2,38,39,44)(H,41,43,45)
InChIKeyLMQQURUJYOTXBB-UHFFFAOYSA-N
MW675.69 g/mol
LogP7.18
Rot. Bonds10

About 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 10122608) has the molecular formula C34H28F3N5O5S and a molecular weight of 675.69 g/mol. Its IUPAC name is 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID10122608
Molecular FormulaC34H28F3N5O5S
Molecular Weight675.69 g/mol
Exact Mass675.18
IUPAC Name1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)NCc4ccc(C(F)(F)F)cc4)c3)cc21
InChIInChI=1S/C34H28F3N5O5S/c1-42-28-17-26(47-25-4-2-3-23(16-25)39-32(44)38-18-21-5-9-22(10-6-21)34(35,36)37)13-14-27(28)40-30(42)19-46-24-11-7-20(8-12-24)15-29-31(43)41-33(45)48-29/h2-14,16-17,29H,15,18-19H2,1H3,(H2,38,39,44)(H,41,43,45)
InChIKeyLMQQURUJYOTXBB-UHFFFAOYSA-N
XLogP7.18
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.69
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 10122608) is 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)NCc4ccc(C(F)(F)F)cc4)c3)cc21.
What is the InChIKey of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is LMQQURUJYOTXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O5S/c1-42-28-17-26(47-25-4-2-3-23(16-25)39-32(44)38-18-21-5-9-22(10-6-21)34(35,36)37)13-14-27(28)40-30(42)19-46-24-11-7-20(8-12-24)15-29-31(43)41-33(45)48-29/h2-14,16-17,29H,15,18-19H2,1H3,(H2,38,39,44)(H,41,43,45).
What are the key properties of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 675.69 g/mol, XLogP of 7.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 10122608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).