benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate

C24H25F3N2O3 — CID 66582900

IUPACbenzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC#CC1CN(C(=O)OCc2ccccc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N2O3/c1-3-7-21-16-28(22(30)32-17-18-8-5-4-6-9-18)14-15-29(21)20-12-10-19(11-13-20)23(2,31)24(25,26)27/h4-6,8-13,21,31H,14-17H2,1-2H3/t21?,23-/m0/s1
InChIKeyYLMLPEHMUIRKFZ-YANBTOMASA-N
MW446.47 g/mol
LogP4.31
Rot. Bonds4

About benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate

benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 66582900) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID66582900
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Namebenzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC#CC1CN(C(=O)OCc2ccccc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N2O3/c1-3-7-21-16-28(22(30)32-17-18-8-5-4-6-9-18)14-15-29(21)20-12-10-19(11-13-20)23(2,31)24(25,26)27/h4-6,8-13,21,31H,14-17H2,1-2H3/t21?,23-/m0/s1
InChIKeyYLMLPEHMUIRKFZ-YANBTOMASA-N
XLogP4.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate (CID 66582900) is benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate is CC#CC1CN(C(=O)OCc2ccccc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is YLMLPEHMUIRKFZ-YANBTOMASA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-3-7-21-16-28(22(30)32-17-18-8-5-4-6-9-18)14-15-29(21)20-12-10-19(11-13-20)23(2,31)24(25,26)27/h4-6,8-13,21,31H,14-17H2,1-2H3/t21?,23-/m0/s1.
What are the key properties of benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66582900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).