ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate

C33H29ClF3NO5 — CID 59508656

IUPACethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc([C@@H](C)[C@@](O)(c3ccnc(-c4cccc(C(=O)OCC)c4)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C33H29ClF3NO5/c1-4-42-30(39)24-10-6-8-21(16-24)22-12-13-27(28(34)18-22)20(3)32(41,33(35,36)37)26-14-15-38-29(19-26)23-9-7-11-25(17-23)31(40)43-5-2/h6-20,41H,4-5H2,1-3H3/t20-,32-/m1/s1
InChIKeyHWYMHPORKZXNPQ-QTYPKTMWSA-N
MW612.04 g/mol
LogP7.98
Rot. Bonds9

About ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate

ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (PubChem CID 59508656) has the molecular formula C33H29ClF3NO5 and a molecular weight of 612.04 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
PubChem CID59508656
Molecular FormulaC33H29ClF3NO5
Molecular Weight612.04 g/mol
Exact Mass611.17
IUPAC Nameethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc([C@@H](C)[C@@](O)(c3ccnc(-c4cccc(C(=O)OCC)c4)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C33H29ClF3NO5/c1-4-42-30(39)24-10-6-8-21(16-24)22-12-13-27(28(34)18-22)20(3)32(41,33(35,36)37)26-14-15-38-29(19-26)23-9-7-11-25(17-23)31(40)43-5-2/h6-20,41H,4-5H2,1-3H3/t20-,32-/m1/s1
InChIKeyHWYMHPORKZXNPQ-QTYPKTMWSA-N
XLogP7.98
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (CID 59508656) is ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc([C@@H](C)[C@@](O)(c3ccnc(-c4cccc(C(=O)OCC)c4)c3)C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The InChIKey is HWYMHPORKZXNPQ-QTYPKTMWSA-N. The full InChI is InChI=1S/C33H29ClF3NO5/c1-4-42-30(39)24-10-6-8-21(16-24)22-12-13-27(28(34)18-22)20(3)32(41,33(35,36)37)26-14-15-38-29(19-26)23-9-7-11-25(17-23)31(40)43-5-2/h6-20,41H,4-5H2,1-3H3/t20-,32-/m1/s1.
What are the key properties of ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate has a molecular weight of 612.04 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is sourced from PubChem (CID 59508656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).