(2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

C27H27F8N3O6 — CID 137365636

IUPAC(2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2OC(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C27H27F8N3O6/c1-13(2)19(21(39)26(30,31)32)37-23(41)20(15-9-11-16(43-4)12-10-15)38-22(40)14(3)36-24(42)25(28,29)17-7-5-6-8-18(17)44-27(33,34)35/h5-14,19-20H,1-4H3,(H,36,42)(H,37,41)(H,38,40)/t14-,19-,20-/m0/s1
InChIKeyQRKZMGROBRYMTM-GKCIPKSASA-N
MW641.51 g/mol
LogP4.32
Rot. Bonds12

About (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

(2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 137365636) has the molecular formula C27H27F8N3O6 and a molecular weight of 641.51 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
PubChem CID137365636
Molecular FormulaC27H27F8N3O6
Molecular Weight641.51 g/mol
Exact Mass641.18
IUPAC Name(2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2OC(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C27H27F8N3O6/c1-13(2)19(21(39)26(30,31)32)37-23(41)20(15-9-11-16(43-4)12-10-15)38-22(40)14(3)36-24(42)25(28,29)17-7-5-6-8-18(17)44-27(33,34)35/h5-14,19-20H,1-4H3,(H,36,42)(H,37,41)(H,38,40)/t14-,19-,20-/m0/s1
InChIKeyQRKZMGROBRYMTM-GKCIPKSASA-N
XLogP4.32
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The IUPAC name of (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 137365636) is (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2OC(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The InChIKey is QRKZMGROBRYMTM-GKCIPKSASA-N. The full InChI is InChI=1S/C27H27F8N3O6/c1-13(2)19(21(39)26(30,31)32)37-23(41)20(15-9-11-16(43-4)12-10-15)38-22(40)14(3)36-24(42)25(28,29)17-7-5-6-8-18(17)44-27(33,34)35/h5-14,19-20H,1-4H3,(H,36,42)(H,37,41)(H,38,40)/t14-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
(2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide has a molecular weight of 641.51 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 137365636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).