(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide

C28H27Cl2F3N4O5 — CID 122521910

IUPAC(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cnccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C28H27Cl2F3N4O5/c1-15(2)23(25(38)28(31,32)33)36-27(40)24(16-4-6-20(41-3)7-5-16)37-26(39)22(13-19-14-34-8-9-35-19)42-21-11-17(29)10-18(30)12-21/h4-12,14-15,22-24H,13H2,1-3H3,(H,36,40)(H,37,39)/t22-,23-,24-/m0/s1
InChIKeyMLRWENPJXCHIBA-HJOGWXRNSA-N
MW627.45 g/mol
LogP4.91
Rot. Bonds12

About (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide

(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide (PubChem CID 122521910) has the molecular formula C28H27Cl2F3N4O5 and a molecular weight of 627.45 g/mol. Its IUPAC name is (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide
PubChem CID122521910
Molecular FormulaC28H27Cl2F3N4O5
Molecular Weight627.45 g/mol
Exact Mass626.13
IUPAC Name(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cnccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C28H27Cl2F3N4O5/c1-15(2)23(25(38)28(31,32)33)36-27(40)24(16-4-6-20(41-3)7-5-16)37-26(39)22(13-19-14-34-8-9-35-19)42-21-11-17(29)10-18(30)12-21/h4-12,14-15,22-24H,13H2,1-3H3,(H,36,40)(H,37,39)/t22-,23-,24-/m0/s1
InChIKeyMLRWENPJXCHIBA-HJOGWXRNSA-N
XLogP4.91
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide?
The IUPAC name of (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide (CID 122521910) is (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide?
The canonical SMILES for (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cnccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide?
The InChIKey is MLRWENPJXCHIBA-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H27Cl2F3N4O5/c1-15(2)23(25(38)28(31,32)33)36-27(40)24(16-4-6-20(41-3)7-5-16)37-26(39)22(13-19-14-34-8-9-35-19)42-21-11-17(29)10-18(30)12-21/h4-12,14-15,22-24H,13H2,1-3H3,(H,36,40)(H,37,39)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide?
(2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide has a molecular weight of 627.45 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyrazin-2-ylpropanamide is sourced from PubChem (CID 122521910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).