(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one

C55H72F12N4O6 — CID 159733616

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one
SMILESCC(C)C(=O)[C@@H](CN1CCCCC1)c1ccc(OC(F)(F)F)c(F)c1.CC(C)C(=O)[C@H](CN1CCCCC1)c1ccc(OC(F)(F)F)c(F)c1.CCN1CCN(C[C@@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H26F4N2O2.2C18H23F4NO2/c1-4-24-7-9-25(10-8-24)12-15(18(26)13(2)3)14-5-6-17(16(20)11-14)27-19(21,22)23;2*1-12(2)17(24)14(11-23-8-4-3-5-9-23)13-6-7-16(15(19)10-13)25-18(20,21)22/h5-6,11,13,15H,4,7-10,12H2,1-3H3;2*6-7,10,12,14H,3-5,8-9,11H2,1-2H3/t15-;2*14-/m110/s1
InChIKeyNBNXPSKCEUUYKK-DKSGHWACSA-N
MW1113.18 g/mol
LogP12.71
Rot. Bonds19

About (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one

(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one (PubChem CID 159733616) has the molecular formula C55H72F12N4O6 and a molecular weight of 1113.18 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one
PubChem CID159733616
Molecular FormulaC55H72F12N4O6
Molecular Weight1113.18 g/mol
Exact Mass1112.53
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one
SMILESCC(C)C(=O)[C@@H](CN1CCCCC1)c1ccc(OC(F)(F)F)c(F)c1.CC(C)C(=O)[C@H](CN1CCCCC1)c1ccc(OC(F)(F)F)c(F)c1.CCN1CCN(C[C@@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H26F4N2O2.2C18H23F4NO2/c1-4-24-7-9-25(10-8-24)12-15(18(26)13(2)3)14-5-6-17(16(20)11-14)27-19(21,22)23;2*1-12(2)17(24)14(11-23-8-4-3-5-9-23)13-6-7-16(15(19)10-13)25-18(20,21)22/h5-6,11,13,15H,4,7-10,12H2,1-3H3;2*6-7,10,12,14H,3-5,8-9,11H2,1-2H3/t15-;2*14-/m110/s1
InChIKeyNBNXPSKCEUUYKK-DKSGHWACSA-N
XLogP12.71
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.18
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one (CID 159733616) is (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one is CC(C)C(=O)[C@@H](CN1CCCCC1)c1ccc(OC(F)(F)F)c(F)c1.CC(C)C(=O)[C@H](CN1CCCCC1)c1ccc(OC(F)(F)F)c(F)c1.CCN1CCN(C[C@@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one?
The InChIKey is NBNXPSKCEUUYKK-DKSGHWACSA-N. The full InChI is InChI=1S/C19H26F4N2O2.2C18H23F4NO2/c1-4-24-7-9-25(10-8-24)12-15(18(26)13(2)3)14-5-6-17(16(20)11-14)27-19(21,22)23;2*1-12(2)17(24)14(11-23-8-4-3-5-9-23)13-6-7-16(15(19)10-13)25-18(20,21)22/h5-6,11,13,15H,4,7-10,12H2,1-3H3;2*6-7,10,12,14H,3-5,8-9,11H2,1-2H3/t15-;2*14-/m110/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one?
(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one has a molecular weight of 1113.18 g/mol, XLogP of 12.71, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-piperidin-1-ylpentan-3-one is sourced from PubChem (CID 159733616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).