[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate

C26H34F2N8O4 — CID 171811718

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC(=O)OC(Cn2cncn2)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H34F2N8O4/c1-25(2,3)40-24(38)31-11-19-6-8-34(9-7-19)12-23(37)39-26(13-35-17-29-15-32-35,14-36-18-30-16-33-36)21-5-4-20(27)10-22(21)28/h4-5,10,15-19H,6-9,11-14H2,1-3H3,(H,31,38)
InChIKeyKWKHMCIHNGDVQG-UHFFFAOYSA-N
MW560.61 g/mol
LogP2.52
Rot. Bonds10

About [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate (PubChem CID 171811718) has the molecular formula C26H34F2N8O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate
PubChem CID171811718
Molecular FormulaC26H34F2N8O4
Molecular Weight560.61 g/mol
Exact Mass560.27
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC(=O)OC(Cn2cncn2)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H34F2N8O4/c1-25(2,3)40-24(38)31-11-19-6-8-34(9-7-19)12-23(37)39-26(13-35-17-29-15-32-35,14-36-18-30-16-33-36)21-5-4-20(27)10-22(21)28/h4-5,10,15-19H,6-9,11-14H2,1-3H3,(H,31,38)
InChIKeyKWKHMCIHNGDVQG-UHFFFAOYSA-N
XLogP2.52
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate 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

tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
CID 11717915
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
CID 21459695
tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate
CID 163286120
tert-butyl N-[[1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 167718431
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate
CID 44560540
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
2-fluoro-6-methyl-N-[[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methyl]benzamide
CID 166320781

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate (CID 171811718) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)NCC1CCN(CC(=O)OC(Cn2cncn2)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate?
The InChIKey is KWKHMCIHNGDVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N8O4/c1-25(2,3)40-24(38)31-11-19-6-8-34(9-7-19)12-23(37)39-26(13-35-17-29-15-32-35,14-36-18-30-16-33-36)21-5-4-20(27)10-22(21)28/h4-5,10,15-19H,6-9,11-14H2,1-3H3,(H,31,38).
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate has a molecular weight of 560.61 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 171811718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).