methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

C23H18F3N5O4S — CID 10229632

IUPACmethyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H18F3N5O4S/c1-34-22(33)31-20-29-18-10-9-16(12-19(18)30-20)35-15-7-5-13(6-8-15)27-21(32)28-14-3-2-4-17(11-14)36-23(24,25)26/h2-12H,1H3,(H2,27,28,32)(H2,29,30,31,33)
InChIKeyDQHFKDYMNMRFQA-UHFFFAOYSA-N
MW517.49 g/mol
LogP6.79
Rot. Bonds6

About methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10229632) has the molecular formula C23H18F3N5O4S and a molecular weight of 517.49 g/mol. Its IUPAC name is methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10229632
Molecular FormulaC23H18F3N5O4S
Molecular Weight517.49 g/mol
Exact Mass517.10
IUPAC Namemethyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H18F3N5O4S/c1-34-22(33)31-20-29-18-10-9-16(12-19(18)30-20)35-15-7-5-13(6-8-15)27-21(32)28-14-3-2-4-17(11-14)36-23(24,25)26/h2-12H,1H3,(H2,27,28,32)(H2,29,30,31,33)
InChIKeyDQHFKDYMNMRFQA-UHFFFAOYSA-N
XLogP6.79
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (CID 10229632) is methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is DQHFKDYMNMRFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4S/c1-34-22(33)31-20-29-18-10-9-16(12-19(18)30-20)35-15-7-5-13(6-8-15)27-21(32)28-14-3-2-4-17(11-14)36-23(24,25)26/h2-12H,1H3,(H2,27,28,32)(H2,29,30,31,33).
What are the key properties of methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 517.49 g/mol, XLogP of 6.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10229632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).