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

C35H31ClF3N5O5S — CID 18537566

IUPAC1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCl.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)cc21
InChIInChI=1S/C35H30F3N5O5S.ClH/c1-43-29-19-27(14-15-28(29)41-31(43)20-47-25-10-4-22(5-11-25)18-30-32(44)42-34(46)49-30)48-26-12-2-21(3-13-26)16-17-39-33(45)40-24-8-6-23(7-9-24)35(36,37)38;/h2-15,19,30H,16-18,20H2,1H3,(H2,39,40,45)(H,42,44,46);1H
InChIKeyTWCDCGPBCHOFDV-UHFFFAOYSA-N
MW726.18 g/mol
LogP7.64
Rot. Bonds11

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

1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride (PubChem CID 18537566) has the molecular formula C35H31ClF3N5O5S and a molecular weight of 726.18 g/mol. Its IUPAC name is 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
PubChem CID18537566
Molecular FormulaC35H31ClF3N5O5S
Molecular Weight726.18 g/mol
Exact Mass725.17
IUPAC Name1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCl.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)cc21
InChIInChI=1S/C35H30F3N5O5S.ClH/c1-43-29-19-27(14-15-28(29)41-31(43)20-47-25-10-4-22(5-11-25)18-30-32(44)42-34(46)49-30)48-26-12-2-21(3-13-26)16-17-39-33(45)40-24-8-6-23(7-9-24)35(36,37)38;/h2-15,19,30H,16-18,20H2,1H3,(H2,39,40,45)(H,42,44,46);1H
InChIKeyTWCDCGPBCHOFDV-UHFFFAOYSA-N
XLogP7.64
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.18
LogP ≤ 57.64
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-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride (CID 18537566) is 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride is Cl.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)cc21.
What is the InChIKey of 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
The InChIKey is TWCDCGPBCHOFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O5S.ClH/c1-43-29-19-27(14-15-28(29)41-31(43)20-47-25-10-4-22(5-11-25)18-30-32(44)42-34(46)49-30)48-26-12-2-21(3-13-26)16-17-39-33(45)40-24-8-6-23(7-9-24)35(36,37)38;/h2-15,19,30H,16-18,20H2,1H3,(H2,39,40,45)(H,42,44,46);1H.
What are the key properties of 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride?
1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride has a molecular weight of 726.18 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 18537566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).