(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane

C109H153Cl2F17N10O12 — CID 161487768

IUPAC(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane
SMILESC.C.CC(C)C(=O)[C@@H](CN1CCOCC1)c1ccc(OC(F)(F)F)c(F)c1.CC(C)C(=O)[C@@H](CN1CC[C@@H](N)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(F)c1.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/C19H28ClFN2O.2C19H26F4N2O2.2C17H21F4NO3.C16H23ClN2O.2CH4/c1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;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;2*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;1-11(2)16(20)15(10-19-8-7-14(18)9-19)12-3-5-13(17)6-4-12;;/h5-6,11,13-14,16H,7-10,12H2,1-4H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;2*3-4,9,11,13H,5-8,10H2,1-2H3;3-6,11,14-15H,7-10,18H2,1-2H3;2*1H4/t16-;2*15-;2*13-;14-,15+;;/m110101../s1
InChIKeyWFESYPOOVKOIEI-KKXIYOEASA-N
MW2189.35 g/mol
LogP21.84
Rot. Bonds37

About (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane

(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane (PubChem CID 161487768) has the molecular formula C109H153Cl2F17N10O12 and a molecular weight of 2189.35 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane
PubChem CID161487768
Molecular FormulaC109H153Cl2F17N10O12
Molecular Weight2189.35 g/mol
Exact Mass2187.08
IUPAC Name(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane
SMILESC.C.CC(C)C(=O)[C@@H](CN1CCOCC1)c1ccc(OC(F)(F)F)c(F)c1.CC(C)C(=O)[C@@H](CN1CC[C@@H](N)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(F)c1.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/C19H28ClFN2O.2C19H26F4N2O2.2C17H21F4NO3.C16H23ClN2O.2CH4/c1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;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;2*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;1-11(2)16(20)15(10-19-8-7-14(18)9-19)12-3-5-13(17)6-4-12;;/h5-6,11,13-14,16H,7-10,12H2,1-4H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;2*3-4,9,11,13H,5-8,10H2,1-2H3;3-6,11,14-15H,7-10,18H2,1-2H3;2*1H4/t16-;2*15-;2*13-;14-,15+;;/m110101../s1
InChIKeyWFESYPOOVKOIEI-KKXIYOEASA-N
XLogP21.84
TPSA212.98 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002189.35
LogP ≤ 521.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane?
The IUPAC name of (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane (CID 161487768) is (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane.
What is the SMILES notation for (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane?
The canonical SMILES for (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane is C.C.CC(C)C(=O)[C@@H](CN1CCOCC1)c1ccc(OC(F)(F)F)c(F)c1.CC(C)C(=O)[C@@H](CN1CC[C@@H](N)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(F)c1.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 (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane?
The InChIKey is WFESYPOOVKOIEI-KKXIYOEASA-N. The full InChI is InChI=1S/C19H28ClFN2O.2C19H26F4N2O2.2C17H21F4NO3.C16H23ClN2O.2CH4/c1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;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;2*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;1-11(2)16(20)15(10-19-8-7-14(18)9-19)12-3-5-13(17)6-4-12;;/h5-6,11,13-14,16H,7-10,12H2,1-4H3;2*5-6,11,13,15H,4,7-10,12H2,1-3H3;2*3-4,9,11,13H,5-8,10H2,1-2H3;3-6,11,14-15H,7-10,18H2,1-2H3;2*1H4/t16-;2*15-;2*13-;14-,15+;;/m110101../s1.
What are the key properties of (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane?
(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane has a molecular weight of 2189.35 g/mol, XLogP of 21.84, 37 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)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)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-morpholin-4-ylpentan-3-one;methane is sourced from PubChem (CID 161487768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).