benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate

C24H22F6N2O3 — CID 86670418

IUPACbenzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate
SMILESCC#CC1CN(C(=O)OCc2ccccc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H22F6N2O3/c1-2-6-20-15-31(21(33)35-16-17-7-4-3-5-8-17)13-14-32(20)19-11-9-18(10-12-19)22(34,23(25,26)27)24(28,29)30/h3-5,7-12,20,34H,13-16H2,1H3
InChIKeyVUOFTMDIYNBEAG-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.85
Rot. Bonds4

About benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate

benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate (PubChem CID 86670418) has the molecular formula C24H22F6N2O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate
PubChem CID86670418
Molecular FormulaC24H22F6N2O3
Molecular Weight500.44 g/mol
Exact Mass500.15
IUPAC Namebenzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate
SMILESCC#CC1CN(C(=O)OCc2ccccc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H22F6N2O3/c1-2-6-20-15-31(21(33)35-16-17-7-4-3-5-8-17)13-14-32(20)19-11-9-18(10-12-19)22(34,23(25,26)27)24(28,29)30/h3-5,7-12,20,34H,13-16H2,1H3
InChIKeyVUOFTMDIYNBEAG-UHFFFAOYSA-N
XLogP4.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.85
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'}

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Related Compounds

benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylic acid
CID 90044762
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate
CID 134374350
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
CID 134506945
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 86670423
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate (CID 86670418) is benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate is CC#CC1CN(C(=O)OCc2ccccc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate?
The InChIKey is VUOFTMDIYNBEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O3/c1-2-6-20-15-31(21(33)35-16-17-7-4-3-5-8-17)13-14-32(20)19-11-9-18(10-12-19)22(34,23(25,26)27)24(28,29)30/h3-5,7-12,20,34H,13-16H2,1H3.
What are the key properties of benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate?
benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate has a molecular weight of 500.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate is sourced from PubChem (CID 86670418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).