2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide

C32H31F3N2O5S — CID 11308017

IUPAC2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide
SMILESCOc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccsc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C32H31F3N2O5S/c1-41-25-4-2-3-20(13-25)9-11-36-30(39)16-29(38)28(37-32(40)31-26(34)14-24(33)15-27(31)35)18-42-17-21-5-7-22(8-6-21)23-10-12-43-19-23/h2-8,10,12-15,19,28-29,38H,9,11,16-18H2,1H3,(H,36,39)(H,37,40)/t28-,29-/m0/s1
InChIKeyTUYZMTOTGANLMU-VMPREFPWSA-N
MW612.67 g/mol
LogP5.27
Rot. Bonds14

About 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide

2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide (PubChem CID 11308017) has the molecular formula C32H31F3N2O5S and a molecular weight of 612.67 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide.

Molecular Properties

Compound Name2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide
PubChem CID11308017
Molecular FormulaC32H31F3N2O5S
Molecular Weight612.67 g/mol
Exact Mass612.19
IUPAC Name2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide
SMILESCOc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccsc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C32H31F3N2O5S/c1-41-25-4-2-3-20(13-25)9-11-36-30(39)16-29(38)28(37-32(40)31-26(34)14-24(33)15-27(31)35)18-42-17-21-5-7-22(8-6-21)23-10-12-43-19-23/h2-8,10,12-15,19,28-29,38H,9,11,16-18H2,1H3,(H,36,39)(H,37,40)/t28-,29-/m0/s1
InChIKeyTUYZMTOTGANLMU-VMPREFPWSA-N
XLogP5.27
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide?
The IUPAC name of 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide (CID 11308017) is 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide.
What is the SMILES notation for 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide?
The canonical SMILES for 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide is COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccsc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1.
What is the InChIKey of 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide?
The InChIKey is TUYZMTOTGANLMU-VMPREFPWSA-N. The full InChI is InChI=1S/C32H31F3N2O5S/c1-41-25-4-2-3-20(13-25)9-11-36-30(39)16-29(38)28(37-32(40)31-26(34)14-24(33)15-27(31)35)18-42-17-21-5-7-22(8-6-21)23-10-12-43-19-23/h2-8,10,12-15,19,28-29,38H,9,11,16-18H2,1H3,(H,36,39)(H,37,40)/t28-,29-/m0/s1.
What are the key properties of 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide?
2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide has a molecular weight of 612.67 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-[(2S,3S)-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxo-1-[(4-thiophen-3-ylphenyl)methoxy]pentan-2-yl]benzamide is sourced from PubChem (CID 11308017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).