methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate

C26H22F3N7O5 — CID 68977692

IUPACmethyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate
SMILESCOC(=O)NC1Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4-n4ccnc4)cc3)ccc2N1O
InChIInChI=1S/C26H22F3N7O5/c1-40-25(38)34-23-32-20-13-18(7-9-22(20)36(23)39)41-17-5-3-16(4-6-17)31-24(37)33-19-12-15(26(27,28)29)2-8-21(19)35-11-10-30-14-35/h2-14,23,32,39H,1H3,(H,34,38)(H2,31,33,37)
InChIKeyKSOLLKIFWIPXDI-UHFFFAOYSA-N
MW569.50 g/mol
LogP5.59
Rot. Bonds6

About methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate

methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate (PubChem CID 68977692) has the molecular formula C26H22F3N7O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate
PubChem CID68977692
Molecular FormulaC26H22F3N7O5
Molecular Weight569.50 g/mol
Exact Mass569.16
IUPAC Namemethyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate
SMILESCOC(=O)NC1Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4-n4ccnc4)cc3)ccc2N1O
InChIInChI=1S/C26H22F3N7O5/c1-40-25(38)34-23-32-20-13-18(7-9-22(20)36(23)39)41-17-5-3-16(4-6-17)31-24(37)33-19-12-15(26(27,28)29)2-8-21(19)35-11-10-30-14-35/h2-14,23,32,39H,1H3,(H,34,38)(H2,31,33,37)
InChIKeyKSOLLKIFWIPXDI-UHFFFAOYSA-N
XLogP5.59
TPSA142.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 172916328
N-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 172916327
1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 24859990
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791
1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 24859989
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
N-methyl-4-[4-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11720856
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311988
carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91515123
N-methyl-4-[4-[[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919781

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate (CID 68977692) is methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate is COC(=O)NC1Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4-n4ccnc4)cc3)ccc2N1O.
What is the InChIKey of methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate?
The InChIKey is KSOLLKIFWIPXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O5/c1-40-25(38)34-23-32-20-13-18(7-9-22(20)36(23)39)41-17-5-3-16(4-6-17)31-24(37)33-19-12-15(26(27,28)29)2-8-21(19)35-11-10-30-14-35/h2-14,23,32,39H,1H3,(H,34,38)(H2,31,33,37).
What are the key properties of methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate?
methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate has a molecular weight of 569.50 g/mol, XLogP of 5.59, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate is sourced from PubChem (CID 68977692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).