4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide

C32H33F3IN5O4S — CID 118515284

IUPAC4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCN(CC#CCOC4CCCCO4)CC3)nc2OCc2cccc(I)c2)cc1C(F)(F)F
InChIInChI=1S/C32H33F3IN5O4S/c33-32(34,35)26-19-24(9-10-25(26)29(37)42)46-27-20-38-31(39-30(27)45-21-22-6-5-7-23(36)18-22)41-14-12-40(13-15-41)11-2-4-17-44-28-8-1-3-16-43-28/h5-7,9-10,18-20,28H,1,3,8,11-17,21H2,(H2,37,42)
InChIKeyAMDHDYDPZYYMMW-UHFFFAOYSA-N
MW767.61 g/mol
LogP5.60
Rot. Bonds10

About 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide

4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 118515284) has the molecular formula C32H33F3IN5O4S and a molecular weight of 767.61 g/mol. Its IUPAC name is 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
PubChem CID118515284
Molecular FormulaC32H33F3IN5O4S
Molecular Weight767.61 g/mol
Exact Mass767.13
IUPAC Name4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCN(CC#CCOC4CCCCO4)CC3)nc2OCc2cccc(I)c2)cc1C(F)(F)F
InChIInChI=1S/C32H33F3IN5O4S/c33-32(34,35)26-19-24(9-10-25(26)29(37)42)46-27-20-38-31(39-30(27)45-21-22-6-5-7-23(36)18-22)41-14-12-40(13-15-41)11-2-4-17-44-28-8-1-3-16-43-28/h5-7,9-10,18-20,28H,1,3,8,11-17,21H2,(H2,37,42)
InChIKeyAMDHDYDPZYYMMW-UHFFFAOYSA-N
XLogP5.60
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 118515284) is 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is NC(=O)c1ccc(Sc2cnc(N3CCN(CC#CCOC4CCCCO4)CC3)nc2OCc2cccc(I)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The InChIKey is AMDHDYDPZYYMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3IN5O4S/c33-32(34,35)26-19-24(9-10-25(26)29(37)42)46-27-20-38-31(39-30(27)45-21-22-6-5-7-23(36)18-22)41-14-12-40(13-15-41)11-2-4-17-44-28-8-1-3-16-43-28/h5-7,9-10,18-20,28H,1,3,8,11-17,21H2,(H2,37,42).
What are the key properties of 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 767.61 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118515284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).