N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide

C32H32F3IN4O2S — CID 68733119

IUPACN-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccn2)C(I)C1)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2s1
InChIInChI=1S/C32H32F3IN4O2S/c33-32(34,35)22-5-7-25(8-6-22)39-15-11-26(12-16-39)42-27-9-4-21-17-29(43-28(21)19-27)31(41)38-23-10-14-40(30(36)18-23)20-24-3-1-2-13-37-24/h1-9,13,17,19,23,26,30H,10-12,14-16,18,20H2,(H,38,41)
InChIKeyHYOBZUKHJMOIHY-UHFFFAOYSA-N
MW720.60 g/mol
LogP7.52
Rot. Bonds7

About N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide

N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide (PubChem CID 68733119) has the molecular formula C32H32F3IN4O2S and a molecular weight of 720.60 g/mol. Its IUPAC name is N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide
PubChem CID68733119
Molecular FormulaC32H32F3IN4O2S
Molecular Weight720.60 g/mol
Exact Mass720.12
IUPAC NameN-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccn2)C(I)C1)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2s1
InChIInChI=1S/C32H32F3IN4O2S/c33-32(34,35)22-5-7-25(8-6-22)39-15-11-26(12-16-39)42-27-9-4-21-17-29(43-28(21)19-27)31(41)38-23-10-14-40(30(36)18-23)20-24-3-1-2-13-37-24/h1-9,13,17,19,23,26,30H,10-12,14-16,18,20H2,(H,38,41)
InChIKeyHYOBZUKHJMOIHY-UHFFFAOYSA-N
XLogP7.52
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.60
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide (CID 68733119) is N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide is O=C(NC1CCN(Cc2ccccn2)C(I)C1)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2s1.
What is the InChIKey of N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide?
The InChIKey is HYOBZUKHJMOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3IN4O2S/c33-32(34,35)22-5-7-25(8-6-22)39-15-11-26(12-16-39)42-27-9-4-21-17-29(43-28(21)19-27)31(41)38-23-10-14-40(30(36)18-23)20-24-3-1-2-13-37-24/h1-9,13,17,19,23,26,30H,10-12,14-16,18,20H2,(H,38,41).
What are the key properties of N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide?
N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide has a molecular weight of 720.60 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68733119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).