methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride

C23H20ClF4N5O4S — CID 70682077

IUPACmethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.Cl.O
InChIInChI=1S/C23H17F4N5O3S.ClH.H2O/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24;;/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34);1H;1H2
InChIKeyZMARFYKLBSRPHK-UHFFFAOYSA-N
MW573.96 g/mol
LogP6.29
Rot. Bonds5

About methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride

methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride (PubChem CID 70682077) has the molecular formula C23H20ClF4N5O4S and a molecular weight of 573.96 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride
PubChem CID70682077
Molecular FormulaC23H20ClF4N5O4S
Molecular Weight573.96 g/mol
Exact Mass573.09
IUPAC Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.Cl.O
InChIInChI=1S/C23H17F4N5O3S.ClH.H2O/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24;;/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34);1H;1H2
InChIKeyZMARFYKLBSRPHK-UHFFFAOYSA-N
XLogP6.29
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.96
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride?
The IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride (CID 70682077) is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride.
What is the SMILES notation for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride?
The canonical SMILES for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride is COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.Cl.O.
What is the InChIKey of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride?
The InChIKey is ZMARFYKLBSRPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3S.ClH.H2O/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24;;/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34);1H;1H2.
What are the key properties of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride?
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride has a molecular weight of 573.96 g/mol, XLogP of 6.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrate;hydrochloride is sourced from PubChem (CID 70682077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).