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

C93H121F20N9O13 — CID 158429116

IUPAC(2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one
SMILESCC(=O)N1CCN(C[C@@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1.CC(=O)N1CCN(C[C@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1.CC(C)C(=O)[C@@H](CN1CCOCC1)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.CCN1CCN(C[C@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/2C19H24F4N2O3.2C19H26F4N2O2.C17H21F4NO3/c2*1-12(2)18(27)15(11-24-6-8-25(9-7-24)13(3)26)14-4-5-17(16(20)10-14)28-19(21,22)23;2*1-4-24-7-9-25(10-8-24)12-15(18(26)13(2)3)14-5-6-17(16(20)11-14)27-19(21,22)23;1-11(2)16(23)13(10-22-5-7-24-8-6-22)12-3-4-15(14(18)9-12)25-17(19,20)21/h2*4-5,10,12,15H,6-9,11H2,1-3H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;3-4,9,11,13H,5-8,10H2,1-2H3/t4*15-;13-/m10100/s1
InChIKeyHBKYEWFXVBNAJZ-DQFLYSKQSA-N
MW1953.00 g/mol
LogP17.10
Rot. Bonds32

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

(2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one (PubChem CID 158429116) has the molecular formula C93H121F20N9O13 and a molecular weight of 1953.00 g/mol. Its IUPAC name is (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one.

Molecular Properties

Compound Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one
PubChem CID158429116
Molecular FormulaC93H121F20N9O13
Molecular Weight1953.00 g/mol
Exact Mass1951.88
IUPAC Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one
SMILESCC(=O)N1CCN(C[C@@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1.CC(=O)N1CCN(C[C@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1.CC(C)C(=O)[C@@H](CN1CCOCC1)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.CCN1CCN(C[C@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/2C19H24F4N2O3.2C19H26F4N2O2.C17H21F4NO3/c2*1-12(2)18(27)15(11-24-6-8-25(9-7-24)13(3)26)14-4-5-17(16(20)10-14)28-19(21,22)23;2*1-4-24-7-9-25(10-8-24)12-15(18(26)13(2)3)14-5-6-17(16(20)11-14)27-19(21,22)23;1-11(2)16(23)13(10-22-5-7-24-8-6-22)12-3-4-15(14(18)9-12)25-17(19,20)21/h2*4-5,10,12,15H,6-9,11H2,1-3H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;3-4,9,11,13H,5-8,10H2,1-2H3/t4*15-;13-/m10100/s1
InChIKeyHBKYEWFXVBNAJZ-DQFLYSKQSA-N
XLogP17.10
TPSA204.03 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.00
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one?
The IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one (CID 158429116) is (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one.
What is the SMILES notation for (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one?
The canonical SMILES for (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one is CC(=O)N1CCN(C[C@@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1.CC(=O)N1CCN(C[C@H](C(=O)C(C)C)c2ccc(OC(F)(F)F)c(F)c2)CC1.CC(C)C(=O)[C@@H](CN1CCOCC1)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.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-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one?
The InChIKey is HBKYEWFXVBNAJZ-DQFLYSKQSA-N. The full InChI is InChI=1S/2C19H24F4N2O3.2C19H26F4N2O2.C17H21F4NO3/c2*1-12(2)18(27)15(11-24-6-8-25(9-7-24)13(3)26)14-4-5-17(16(20)10-14)28-19(21,22)23;2*1-4-24-7-9-25(10-8-24)12-15(18(26)13(2)3)14-5-6-17(16(20)11-14)27-19(21,22)23;1-11(2)16(23)13(10-22-5-7-24-8-6-22)12-3-4-15(14(18)9-12)25-17(19,20)21/h2*4-5,10,12,15H,6-9,11H2,1-3H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;3-4,9,11,13H,5-8,10H2,1-2H3/t4*15-;13-/m10100/s1.
What are the key properties of (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one?
(2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one has a molecular weight of 1953.00 g/mol, XLogP of 17.10, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-acetylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2S)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-1-(4-ethylpiperazin-1-yl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one is sourced from PubChem (CID 158429116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).