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

C30H36F4N4O5 — CID 145145887

IUPACethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCC.COc1cc(C(=O)NCC(O)(c2cc(N3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H30F4N4O5.C2H6/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;1-2/h2-7,14-16,33,37,39H,8-13,17H2,1H3,(H,34,38);1-2H3
InChIKeyQIKYHBMJOCNMAW-UHFFFAOYSA-N
MW608.63 g/mol
LogP3.88
Rot. Bonds10

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

ethane;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 145145887) has the molecular formula C30H36F4N4O5 and a molecular weight of 608.63 g/mol. Its IUPAC name is ethane;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 Nameethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
PubChem CID145145887
Molecular FormulaC30H36F4N4O5
Molecular Weight608.63 g/mol
Exact Mass608.26
IUPAC Nameethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCC.COc1cc(C(=O)NCC(O)(c2cc(N3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H30F4N4O5.C2H6/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;1-2/h2-7,14-16,33,37,39H,8-13,17H2,1H3,(H,34,38);1-2H3
InChIKeyQIKYHBMJOCNMAW-UHFFFAOYSA-N
XLogP3.88
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide (CID 145145887) is ethane;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 ethane;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 ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide is CC.COc1cc(C(=O)NCC(O)(c2cc(N3CCNCC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OCCO.
What is the InChIKey of ethane;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 QIKYHBMJOCNMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O5.C2H6/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;1-2/h2-7,14-16,33,37,39H,8-13,17H2,1H3,(H,34,38);1-2H3.
What are the key properties of ethane;4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-piperazin-1-yl-2-pyridinyl]-2-hydroxypropyl]benzamide?
ethane;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 608.63 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 145145887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).