ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate

C33H25BrClF7N2O5 — CID 171826163

IUPACethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C(c1cccc(Br)c1)n1cc(Cl)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C(F)(F)F)c1F
InChIInChI=1S/C33H25BrClF7N2O5/c1-3-49-27(47)14-24(20-11-18(12-22(29(20)36)33(40,41)42)28-16(2)6-4-9-25(28)45)43-31(48)30(17-7-5-8-19(34)10-17)44-15-23(35)21(13-26(44)46)32(37,38)39/h4-13,15,24,30,45H,3,14H2,1-2H3,(H,43,48)/t24-,30?/m0/s1
InChIKeyPZCVGIGKEZIXDD-YJJLJQPASA-N
MW777.91 g/mol
LogP8.52
Rot. Bonds9

About ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate

ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 171826163) has the molecular formula C33H25BrClF7N2O5 and a molecular weight of 777.91 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate
PubChem CID171826163
Molecular FormulaC33H25BrClF7N2O5
Molecular Weight777.91 g/mol
Exact Mass776.05
IUPAC Nameethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C(c1cccc(Br)c1)n1cc(Cl)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C(F)(F)F)c1F
InChIInChI=1S/C33H25BrClF7N2O5/c1-3-49-27(47)14-24(20-11-18(12-22(29(20)36)33(40,41)42)28-16(2)6-4-9-25(28)45)43-31(48)30(17-7-5-8-19(34)10-17)44-15-23(35)21(13-26(44)46)32(37,38)39/h4-13,15,24,30,45H,3,14H2,1-2H3,(H,43,48)/t24-,30?/m0/s1
InChIKeyPZCVGIGKEZIXDD-YJJLJQPASA-N
XLogP8.52
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.91
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate (CID 171826163) is ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(c1cccc(Br)c1)n1cc(Cl)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C(F)(F)F)c1F.
What is the InChIKey of ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is PZCVGIGKEZIXDD-YJJLJQPASA-N. The full InChI is InChI=1S/C33H25BrClF7N2O5/c1-3-49-27(47)14-24(20-11-18(12-22(29(20)36)33(40,41)42)28-16(2)6-4-9-25(28)45)43-31(48)30(17-7-5-8-19(34)10-17)44-15-23(35)21(13-26(44)46)32(37,38)39/h4-13,15,24,30,45H,3,14H2,1-2H3,(H,43,48)/t24-,30?/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 777.91 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171826163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).