4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide

C28H30F4N4O5 — CID 122502836

IUPAC4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(N3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H30F4N4O5/c1-40-24-14-19(4-7-23(24)41-13-12-37)26(38)34-17-27(39,28(30,31)32)25-16-21(36-10-8-33-9-11-36)15-22(35-25)18-2-5-20(29)6-3-18/h2-7,14-16,33,37,39H,8-13,17H2,1H3,(H,34,38)
InChIKeySZZOMOWSEGMDOP-UHFFFAOYSA-N
MW578.56 g/mol
LogP2.86
Rot. Bonds10

About 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide

4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide (PubChem CID 122502836) has the molecular formula C28H30F4N4O5 and a molecular weight of 578.56 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
PubChem CID122502836
Molecular FormulaC28H30F4N4O5
Molecular Weight578.56 g/mol
Exact Mass578.22
IUPAC Name4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(N3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H30F4N4O5/c1-40-24-14-19(4-7-23(24)41-13-12-37)26(38)34-17-27(39,28(30,31)32)25-16-21(36-10-8-33-9-11-36)15-22(35-25)18-2-5-20(29)6-3-18/h2-7,14-16,33,37,39H,8-13,17H2,1H3,(H,34,38)
InChIKeySZZOMOWSEGMDOP-UHFFFAOYSA-N
XLogP2.86
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?
The IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide (CID 122502836) is 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide is COc1cc(C(=O)NCC(O)(c2cc(N3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?
The InChIKey is SZZOMOWSEGMDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O5/c1-40-24-14-19(4-7-23(24)41-13-12-37)26(38)34-17-27(39,28(30,31)32)25-16-21(36-10-8-33-9-11-36)15-22(35-25)18-2-5-20(29)6-3-18/h2-7,14-16,33,37,39H,8-13,17H2,1H3,(H,34,38).
What are the key properties of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?
4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide has a molecular weight of 578.56 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 122502836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).