[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate

C26H23F3N2O3 — CID 13388462

IUPAC[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H23F3N2O3/c1-17(2)24(31-20-13-11-19(12-14-20)26(27,28)29)25(32)34-23(16-30)18-7-6-10-22(15-18)33-21-8-4-3-5-9-21/h3-15,17,23-24,31H,1-2H3/t23-,24+/m0/s1
InChIKeyNBLKOUQQJYBZOU-BJKOFHAPSA-N
MW468.48 g/mol
LogP6.74
Rot. Bonds8

About [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate

[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate (PubChem CID 13388462) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
PubChem CID13388462
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H23F3N2O3/c1-17(2)24(31-20-13-11-19(12-14-20)26(27,28)29)25(32)34-23(16-30)18-7-6-10-22(15-18)33-21-8-4-3-5-9-21/h3-15,17,23-24,31H,1-2H3/t23-,24+/m0/s1
InChIKeyNBLKOUQQJYBZOU-BJKOFHAPSA-N
XLogP6.74
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate with MolForge

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[2-chloro-6-deuterio-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 57082016
[(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate
CID 176988378
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
CID 70590647
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930

Frequently Asked Questions

What is the IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
The IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate (CID 13388462) is [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
The InChIKey is NBLKOUQQJYBZOU-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-17(2)24(31-20-13-11-19(12-14-20)26(27,28)29)25(32)34-23(16-30)18-7-6-10-22(15-18)33-21-8-4-3-5-9-21/h3-15,17,23-24,31H,1-2H3/t23-,24+/m0/s1.
What are the key properties of [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate has a molecular weight of 468.48 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 13388462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).