ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen

C23H28F2N6O2 — CID 158463819

IUPACethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen
SMILESCCOC(=O)CN1CCN(c2cc(C)cc(Nc3ncn(-c4cc(F)cc(F)c4)n3)c2)CC1.[H][H]
InChIInChI=1S/C23H26F2N6O2.H2/c1-3-33-22(32)14-29-4-6-30(7-5-29)20-9-16(2)8-19(13-20)27-23-26-15-31(28-23)21-11-17(24)10-18(25)12-21;/h8-13,15H,3-7,14H2,1-2H3,(H,27,28);1H
InChIKeyHFMSTAUDEDQKST-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen

ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen (PubChem CID 158463819) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen
PubChem CID158463819
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Nameethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen
SMILESCCOC(=O)CN1CCN(c2cc(C)cc(Nc3ncn(-c4cc(F)cc(F)c4)n3)c2)CC1.[H][H]
InChIInChI=1S/C23H26F2N6O2.H2/c1-3-33-22(32)14-29-4-6-30(7-5-29)20-9-16(2)8-19(13-20)27-23-26-15-31(28-23)21-11-17(24)10-18(25)12-21;/h8-13,15H,3-7,14H2,1-2H3,(H,27,28);1H
InChIKeyHFMSTAUDEDQKST-UHFFFAOYSA-N
XLogP3.53
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen with MolForge

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Related Compounds

1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 162118088
N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide
CID 134605746
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589532
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
CID 142371440
1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 139297585
N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 161429216
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine
CID 134606261
1-(3,5-difluorophenyl)-N-[3-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 160631754
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-(3-methoxypropyl)-3-N,5-dimethylbenzene-1,3-diamine
CID 134606162
1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 139297620
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen?
The IUPAC name of ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen (CID 158463819) is ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen.
What is the SMILES notation for ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen?
The canonical SMILES for ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen is CCOC(=O)CN1CCN(c2cc(C)cc(Nc3ncn(-c4cc(F)cc(F)c4)n3)c2)CC1.[H][H].
What is the InChIKey of ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen?
The InChIKey is HFMSTAUDEDQKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2.H2/c1-3-33-22(32)14-29-4-6-30(7-5-29)20-9-16(2)8-19(13-20)27-23-26-15-31(28-23)21-11-17(24)10-18(25)12-21;/h8-13,15H,3-7,14H2,1-2H3,(H,27,28);1H.
What are the key properties of ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen?
ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen has a molecular weight of 458.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazin-1-yl]acetate;molecular hydrogen is sourced from PubChem (CID 158463819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).