N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide

C26H30F3N5O3Si — CID 67006212

IUPACN'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C26H30F3N5O3Si/c1-16(37-38(5,6)25(2,3)4)22(32-20-12-11-19(15-31)21(13-20)26(27,28)29)24(36)34-33-23(35)18-9-7-17(14-30)8-10-18/h7-13,16,22,32H,1-6H3,(H,33,35)(H,34,36)/t16-,22-/m1/s1
InChIKeyLCQTWRLIJIDBQQ-OPAMFIHVSA-N
MW545.64 g/mol
LogP5.10
Rot. Bonds7

About N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide

N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide (PubChem CID 67006212) has the molecular formula C26H30F3N5O3Si and a molecular weight of 545.64 g/mol. Its IUPAC name is N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide.

Molecular Properties

Compound NameN'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide
PubChem CID67006212
Molecular FormulaC26H30F3N5O3Si
Molecular Weight545.64 g/mol
Exact Mass545.21
IUPAC NameN'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C26H30F3N5O3Si/c1-16(37-38(5,6)25(2,3)4)22(32-20-12-11-19(15-31)21(13-20)26(27,28)29)24(36)34-33-23(35)18-9-7-17(14-30)8-10-18/h7-13,16,22,32H,1-6H3,(H,33,35)(H,34,36)/t16-,22-/m1/s1
InChIKeyLCQTWRLIJIDBQQ-OPAMFIHVSA-N
XLogP5.10
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide
CID 67523141
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
CID 67005989
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide
CID 67005983
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
N'-[(2R)-2-(4-cyanophenoxy)propanoyl]pyridine-4-carbohydrazide
CID 51543869
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide?
The IUPAC name of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide (CID 67006212) is N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide.
What is the SMILES notation for N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide?
The canonical SMILES for N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NNC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide?
The InChIKey is LCQTWRLIJIDBQQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C26H30F3N5O3Si/c1-16(37-38(5,6)25(2,3)4)22(32-20-12-11-19(15-31)21(13-20)26(27,28)29)24(36)34-33-23(35)18-9-7-17(14-30)8-10-18/h7-13,16,22,32H,1-6H3,(H,33,35)(H,34,36)/t16-,22-/m1/s1.
What are the key properties of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide?
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide has a molecular weight of 545.64 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide is sourced from PubChem (CID 67006212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).