[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate

C33H30ClF5N2O4S — CID 88932731

IUPAC[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCNC1CCC(N(Cc2cc(-c3ccc(COC(=O)C(F)(F)F)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C33H30ClF5N2O4S/c1-40-22-8-10-23(11-9-22)41(31(42)30-28(34)27-24(35)12-13-25(36)29(27)46-30)16-21-15-20(7-14-26(21)44-2)19-5-3-18(4-6-19)17-45-32(43)33(37,38)39/h3-7,12-15,22-23,40H,8-11,16-17H2,1-2H3
InChIKeyVARUNLBBANODDP-UHFFFAOYSA-N
MW681.12 g/mol
LogP8.29
Rot. Bonds9

About [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate

[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 88932731) has the molecular formula C33H30ClF5N2O4S and a molecular weight of 681.12 g/mol. Its IUPAC name is [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID88932731
Molecular FormulaC33H30ClF5N2O4S
Molecular Weight681.12 g/mol
Exact Mass680.15
IUPAC Name[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCNC1CCC(N(Cc2cc(-c3ccc(COC(=O)C(F)(F)F)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C33H30ClF5N2O4S/c1-40-22-8-10-23(11-9-22)41(31(42)30-28(34)27-24(35)12-13-25(36)29(27)46-30)16-21-15-20(7-14-26(21)44-2)19-5-3-18(4-6-19)17-45-32(43)33(37,38)39/h3-7,12-15,22-23,40H,8-11,16-17H2,1-2H3
InChIKeyVARUNLBBANODDP-UHFFFAOYSA-N
XLogP8.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 88947935
3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524239
3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815575
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59766917
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid
CID 69187609
N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143670449
3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88947925
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(4-prop-1-en-2-ylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 162032097
3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143520363
tert-butyl N-[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]methyl]carbamate
CID 86618979

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate (CID 88932731) is [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate is CNC1CCC(N(Cc2cc(-c3ccc(COC(=O)C(F)(F)F)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is VARUNLBBANODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF5N2O4S/c1-40-22-8-10-23(11-9-22)41(31(42)30-28(34)27-24(35)12-13-25(36)29(27)46-30)16-21-15-20(7-14-26(21)44-2)19-5-3-18(4-6-19)17-45-32(43)33(37,38)39/h3-7,12-15,22-23,40H,8-11,16-17H2,1-2H3.
What are the key properties of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate?
[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 681.12 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 88932731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).