(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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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

C107H142Cl2F18N10O12 — CID 158326102

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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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
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](CNCC1CC1)c1ccc(Cl)c(F)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)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.C16H21ClFNO.C15H21ClFNO/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;1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h2*4-5,10,12,15H,6-9,11H2,1-3H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;5-7,10-11,13,19H,3-4,8-9H2,1-2H3;5-7,9-10,12,18H,8H2,1-4H3/t4*15-;13-;12-/m101011/s1
InChIKeyGPKRSLPLZVZMGN-IPZLGECOSA-N
MW2173.24 g/mol
LogP21.31
Rot. Bonds39

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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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

(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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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 (PubChem CID 158326102) has the molecular formula C107H142Cl2F18N10O12 and a molecular weight of 2173.24 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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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.

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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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
PubChem CID158326102
Molecular FormulaC107H142Cl2F18N10O12
Molecular Weight2173.24 g/mol
Exact Mass2170.99
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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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
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](CNCC1CC1)c1ccc(Cl)c(F)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)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.C16H21ClFNO.C15H21ClFNO/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;1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h2*4-5,10,12,15H,6-9,11H2,1-3H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;5-7,10-11,13,19H,3-4,8-9H2,1-2H3;5-7,9-10,12,18H,8H2,1-4H3/t4*15-;13-;12-/m101011/s1
InChIKeyGPKRSLPLZVZMGN-IPZLGECOSA-N
XLogP21.31
TPSA223.46 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002173.24
LogP ≤ 521.31
H-Bond Donors ≤ 52
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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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 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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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?
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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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 (CID 158326102) 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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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.
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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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?
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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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 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](CNCC1CC1)c1ccc(Cl)c(F)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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?
The InChIKey is GPKRSLPLZVZMGN-IPZLGECOSA-N. The full InChI is InChI=1S/2C19H24F4N2O3.2C19H26F4N2O2.C16H21ClFNO.C15H21ClFNO/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;1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h2*4-5,10,12,15H,6-9,11H2,1-3H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;5-7,10-11,13,19H,3-4,8-9H2,1-2H3;5-7,9-10,12,18H,8H2,1-4H3/t4*15-;13-;12-/m101011/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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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?
(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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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 has a molecular weight of 2173.24 g/mol, XLogP of 21.31, 39 rotatable bonds, 2 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)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-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 is sourced from PubChem (CID 158326102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).