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

C23H18Cl2F3N5O3S — CID 69412947

IUPACmethyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2[nH]1.Cl
InChIInChI=1S/C23H17ClF3N5O3S.ClH/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
InChIKeyBEEBIHDJULUYSW-UHFFFAOYSA-N
MW572.40 g/mol
LogP7.63
Rot. Bonds5

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

methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride (PubChem CID 69412947) has the molecular formula C23H18Cl2F3N5O3S and a molecular weight of 572.40 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
PubChem CID69412947
Molecular FormulaC23H18Cl2F3N5O3S
Molecular Weight572.40 g/mol
Exact Mass571.05
IUPAC Namemethyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2[nH]1.Cl
InChIInChI=1S/C23H17ClF3N5O3S.ClH/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
InChIKeyBEEBIHDJULUYSW-UHFFFAOYSA-N
XLogP7.63
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
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[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
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methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
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methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 169210882
methane;methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
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1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride?
The IUPAC name of methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride (CID 69412947) is methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride is COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2[nH]1.Cl.
What is the InChIKey of methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride?
The InChIKey is BEEBIHDJULUYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O3S.ClH/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.
What are the key properties of methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride?
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride has a molecular weight of 572.40 g/mol, XLogP of 7.63, 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-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 69412947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).