phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate

C31H34FN5O5 — CID 140775173

IUPACphenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccccc4)CC3(C)C)c(F)c2)c(O)cc1O
InChIInChI=1S/C31H34FN5O5/c1-19(2)23-15-24(27(39)16-26(23)38)28-33-34-29(40)37(28)21-11-10-20(25(32)14-21)17-36-13-12-35(18-31(36,3)4)30(41)42-22-8-6-5-7-9-22/h5-11,14-16,19,38-39H,12-13,17-18H2,1-4H3,(H,34,40)
InChIKeyKFHOMDIHNQRKGW-UHFFFAOYSA-N
MW575.64 g/mol
LogP5.00
Rot. Bonds6

About phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate

phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 140775173) has the molecular formula C31H34FN5O5 and a molecular weight of 575.64 g/mol. Its IUPAC name is phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate
PubChem CID140775173
Molecular FormulaC31H34FN5O5
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC Namephenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccccc4)CC3(C)C)c(F)c2)c(O)cc1O
InChIInChI=1S/C31H34FN5O5/c1-19(2)23-15-24(27(39)16-26(23)38)28-33-34-29(40)37(28)21-11-10-20(25(32)14-21)17-36-13-12-35(18-31(36,3)4)30(41)42-22-8-6-5-7-9-22/h5-11,14-16,19,38-39H,12-13,17-18H2,1-4H3,(H,34,40)
InChIKeyKFHOMDIHNQRKGW-UHFFFAOYSA-N
XLogP5.00
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
3-[2,4-dimethoxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 59317125
3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 89097151
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869620
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869624
3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one
CID 135955888
3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135955898
[4-[4-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] N,N-dimethylcarbamate
CID 136034443
4-(4-(3-fluoro-4-(piperazin-1-ylmethyl)phenyl)-5-hydroxy-4H-1,2,4-triazol-3-yl)-6-isopropylbenzene-1,3-diol
CID 136377212
N-ethyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 136397404
[2-ethyl-4-[4-(2-fluoro-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-5-hydroxyphenyl] N,N-dimethylcarbamate
CID 136475307
2-amino-N-ethyl-2-[4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]acetamide
CID 136494276

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate (CID 140775173) is phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccccc4)CC3(C)C)c(F)c2)c(O)cc1O.
What is the InChIKey of phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate?
The InChIKey is KFHOMDIHNQRKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O5/c1-19(2)23-15-24(27(39)16-26(23)38)28-33-34-29(40)37(28)21-11-10-20(25(32)14-21)17-36-13-12-35(18-31(36,3)4)30(41)42-22-8-6-5-7-9-22/h5-11,14-16,19,38-39H,12-13,17-18H2,1-4H3,(H,34,40).
What are the key properties of phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate?
phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 140775173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).