methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate

C25H30F3N3O4 — CID 178109649

IUPACmethyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN[C@@H](C)C2)ccc1NC(=O)[C@H](CC(F)(F)F)Oc1c(C)cccc1C
InChIInChI=1S/C25H30F3N3O4/c1-15-6-5-7-16(2)22(15)35-21(13-25(26,27)28)23(32)30-20-9-8-18(12-19(20)24(33)34-4)31-11-10-29-17(3)14-31/h5-9,12,17,21,29H,10-11,13-14H2,1-4H3,(H,30,32)/t17-,21-/m0/s1
InChIKeyATTVEHWWAAFXEB-UWJYYQICSA-N
MW493.53 g/mol
LogP4.23
Rot. Bonds7

About methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate

methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate (PubChem CID 178109649) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate
PubChem CID178109649
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Namemethyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN[C@@H](C)C2)ccc1NC(=O)[C@H](CC(F)(F)F)Oc1c(C)cccc1C
InChIInChI=1S/C25H30F3N3O4/c1-15-6-5-7-16(2)22(15)35-21(13-25(26,27)28)23(32)30-20-9-8-18(12-19(20)24(33)34-4)31-11-10-29-17(3)14-31/h5-9,12,17,21,29H,10-11,13-14H2,1-4H3,(H,30,32)/t17-,21-/m0/s1
InChIKeyATTVEHWWAAFXEB-UWJYYQICSA-N
XLogP4.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate (CID 178109649) is methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate is COC(=O)c1cc(N2CCN[C@@H](C)C2)ccc1NC(=O)[C@H](CC(F)(F)F)Oc1c(C)cccc1C.
What is the InChIKey of methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate?
The InChIKey is ATTVEHWWAAFXEB-UWJYYQICSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-15-6-5-7-16(2)22(15)35-21(13-25(26,27)28)23(32)30-20-9-8-18(12-19(20)24(33)34-4)31-11-10-29-17(3)14-31/h5-9,12,17,21,29H,10-11,13-14H2,1-4H3,(H,30,32)/t17-,21-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate?
methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate has a molecular weight of 493.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 178109649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).