bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride

C28H35ClF6N4O4 — CID 163534976

IUPACbis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
SMILESC=CCC[C@@](OCc1ccccc1)(C(=O)NN)C(F)(F)F.C=CCC[C@@](OCc1ccccc1)(C(=O)NN)C(F)(F)F.Cl
InChIInChI=1S/2C14H17F3N2O2.ClH/c2*1-2-3-9-13(12(20)19-18,14(15,16)17)21-10-11-7-5-4-6-8-11;/h2*2,4-8H,1,3,9-10,18H2,(H,19,20);1H/t2*13-;/m11./s1
InChIKeyZZDBGTCJWYGDBC-WFEKIRLUSA-N
MW641.05 g/mol
LogP5.34
Rot. Bonds14

About bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride

bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride (PubChem CID 163534976) has the molecular formula C28H35ClF6N4O4 and a molecular weight of 641.05 g/mol. Its IUPAC name is bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride.

Molecular Properties

Compound Namebis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
PubChem CID163534976
Molecular FormulaC28H35ClF6N4O4
Molecular Weight641.05 g/mol
Exact Mass640.23
IUPAC Namebis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
SMILESC=CCC[C@@](OCc1ccccc1)(C(=O)NN)C(F)(F)F.C=CCC[C@@](OCc1ccccc1)(C(=O)NN)C(F)(F)F.Cl
InChIInChI=1S/2C14H17F3N2O2.ClH/c2*1-2-3-9-13(12(20)19-18,14(15,16)17)21-10-11-7-5-4-6-8-11;/h2*2,4-8H,1,3,9-10,18H2,(H,19,20);1H/t2*13-;/m11./s1
InChIKeyZZDBGTCJWYGDBC-WFEKIRLUSA-N
XLogP5.34
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.05
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol
CID 170115292
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide
CID 163434714
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727
methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate
CID 10960403
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride
CID 163789703

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride?
The IUPAC name of bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride (CID 163534976) is bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride.
What is the SMILES notation for bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride?
The canonical SMILES for bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride is C=CCC[C@@](OCc1ccccc1)(C(=O)NN)C(F)(F)F.C=CCC[C@@](OCc1ccccc1)(C(=O)NN)C(F)(F)F.Cl.
What is the InChIKey of bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride?
The InChIKey is ZZDBGTCJWYGDBC-WFEKIRLUSA-N. The full InChI is InChI=1S/2C14H17F3N2O2.ClH/c2*1-2-3-9-13(12(20)19-18,14(15,16)17)21-10-11-7-5-4-6-8-11;/h2*2,4-8H,1,3,9-10,18H2,(H,19,20);1H/t2*13-;/m11./s1.
What are the key properties of bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride?
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride has a molecular weight of 641.05 g/mol, XLogP of 5.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride is sourced from PubChem (CID 163534976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).