methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate

C33H36ClF2N3O5S — CID 143424710

IUPACmethyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate
SMILESC=CC(C)(C)OC(O)N1CCC(C(F)(F)c2ccc3ncn(-c4cc(OC(C)c5ccccc5Cl)c(C(=O)OC)s4)c3c2)CC1
InChIInChI=1S/C33H36ClF2N3O5S/c1-6-32(3,4)44-31(41)38-15-13-21(14-16-38)33(35,36)22-11-12-25-26(17-22)39(19-37-25)28-18-27(29(45-28)30(40)42-5)43-20(2)23-9-7-8-10-24(23)34/h6-12,17-21,31,41H,1,13-16H2,2-5H3
InChIKeyNIWXKNMQHSLOIR-UHFFFAOYSA-N
MW660.18 g/mol
LogP7.73
Rot. Bonds11

About methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 143424710) has the molecular formula C33H36ClF2N3O5S and a molecular weight of 660.18 g/mol. Its IUPAC name is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID143424710
Molecular FormulaC33H36ClF2N3O5S
Molecular Weight660.18 g/mol
Exact Mass659.20
IUPAC Namemethyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate
SMILESC=CC(C)(C)OC(O)N1CCC(C(F)(F)c2ccc3ncn(-c4cc(OC(C)c5ccccc5Cl)c(C(=O)OC)s4)c3c2)CC1
InChIInChI=1S/C33H36ClF2N3O5S/c1-6-32(3,4)44-31(41)38-15-13-21(14-16-38)33(35,36)22-11-12-25-26(17-22)39(19-37-25)28-18-27(29(45-28)30(40)42-5)43-20(2)23-9-7-8-10-24(23)34/h6-12,17-21,31,41H,1,13-16H2,2-5H3
InChIKeyNIWXKNMQHSLOIR-UHFFFAOYSA-N
XLogP7.73
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.18
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate (CID 143424710) is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate is C=CC(C)(C)OC(O)N1CCC(C(F)(F)c2ccc3ncn(-c4cc(OC(C)c5ccccc5Cl)c(C(=O)OC)s4)c3c2)CC1.
What is the InChIKey of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is NIWXKNMQHSLOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF2N3O5S/c1-6-32(3,4)44-31(41)38-15-13-21(14-16-38)33(35,36)22-11-12-25-26(17-22)39(19-37-25)28-18-27(29(45-28)30(40)42-5)43-20(2)23-9-7-8-10-24(23)34/h6-12,17-21,31,41H,1,13-16H2,2-5H3.
What are the key properties of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 660.18 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 143424710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).