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

C37H34F3N5O5S — CID 142652203

IUPAC1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(C(C)(C)C)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cc21
InChIInChI=1S/C37H34F3N5O5S/c1-36(2,3)27-15-13-25(18-29(27)43-34(47)41-23-9-7-22(8-10-23)37(38,39)40)50-26-14-16-28-30(19-26)45(4)32(42-28)20-49-24-11-5-21(6-12-24)17-31-33(46)44-35(48)51-31/h5-16,18-19,31H,17,20H2,1-4H3,(H2,41,43,47)(H,44,46,48)
InChIKeyCDUIRBWDYIMULA-UHFFFAOYSA-N
MW717.77 g/mol
LogP8.80
Rot. Bonds9

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

1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 142652203) has the molecular formula C37H34F3N5O5S and a molecular weight of 717.77 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID142652203
Molecular FormulaC37H34F3N5O5S
Molecular Weight717.77 g/mol
Exact Mass717.22
IUPAC Name1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(C(C)(C)C)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cc21
InChIInChI=1S/C37H34F3N5O5S/c1-36(2,3)27-15-13-25(18-29(27)43-34(47)41-23-9-7-22(8-10-23)37(38,39)40)50-26-14-16-28-30(19-26)45(4)32(42-28)20-49-24-11-5-21(6-12-24)17-31-33(46)44-35(48)51-31/h5-16,18-19,31H,17,20H2,1-4H3,(H2,41,43,47)(H,44,46,48)
InChIKeyCDUIRBWDYIMULA-UHFFFAOYSA-N
XLogP8.80
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.77
LogP ≤ 58.80
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-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 142652203) is 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(C(C)(C)C)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cc21.
What is the InChIKey of 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CDUIRBWDYIMULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N5O5S/c1-36(2,3)27-15-13-25(18-29(27)43-34(47)41-23-9-7-22(8-10-23)37(38,39)40)50-26-14-16-28-30(19-26)45(4)32(42-28)20-49-24-11-5-21(6-12-24)17-31-33(46)44-35(48)51-31/h5-16,18-19,31H,17,20H2,1-4H3,(H2,41,43,47)(H,44,46,48).
What are the key properties of 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 717.77 g/mol, XLogP of 8.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142652203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).