(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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

C120H168Cl3F12N11O12 — CID 158101095

IUPAC(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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
SMILESCC(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.CC(C)C(=O)[C@H](CN1CC[C@@H](N)C1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)C(C)C)c1cc(F)cc(F)c1.COc1ccc([C@@H](CN2CCC(N(C)C)CC2)C(=O)C(C)C)cc1F
InChIInChI=1S/C20H31FN2O2.C19H28ClFN2O.2C17H21F4NO3.2C16H23ClN2O.C15H21F2NO/c1-14(2)20(24)17(15-6-7-19(25-5)18(21)12-15)13-23-10-8-16(9-11-23)22(3)4;1-13(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*1-11(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;2*1-11(2)16(20)15(10-19-8-7-14(18)9-19)12-3-5-13(17)6-4-12;1-9(2)15(19)14(8-18-10(3)4)11-5-12(16)7-13(17)6-11/h6-7,12,14,16-17H,8-11,13H2,1-5H3;5-6,11,13-14,16H,7-10,12H2,1-4H3;2*3-4,9,11,13H,5-8,10H2,1-2H3;2*3-6,11,14-15H,7-10,18H2,1-2H3;5-7,9-10,14,18H,8H2,1-4H3/t17-;16-;2*13-;14-,15+;14-,15-;14-/m1110111/s1
InChIKeyFPGMFVKYBSAVIF-VRUUABSMSA-N
MW2291.06 g/mol
LogP22.35
Rot. Bonds41

About (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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

(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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 (PubChem CID 158101095) has the molecular formula C120H168Cl3F12N11O12 and a molecular weight of 2291.06 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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
PubChem CID158101095
Molecular FormulaC120H168Cl3F12N11O12
Molecular Weight2291.06 g/mol
Exact Mass2288.17
IUPAC Name(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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
SMILESCC(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.CC(C)C(=O)[C@H](CN1CC[C@@H](N)C1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)C(C)C)c1cc(F)cc(F)c1.COc1ccc([C@@H](CN2CCC(N(C)C)CC2)C(=O)C(C)C)cc1F
InChIInChI=1S/C20H31FN2O2.C19H28ClFN2O.2C17H21F4NO3.2C16H23ClN2O.C15H21F2NO/c1-14(2)20(24)17(15-6-7-19(25-5)18(21)12-15)13-23-10-8-16(9-11-23)22(3)4;1-13(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*1-11(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;2*1-11(2)16(20)15(10-19-8-7-14(18)9-19)12-3-5-13(17)6-4-12;1-9(2)15(19)14(8-18-10(3)4)11-5-12(16)7-13(17)6-11/h6-7,12,14,16-17H,8-11,13H2,1-5H3;5-6,11,13-14,16H,7-10,12H2,1-4H3;2*3-4,9,11,13H,5-8,10H2,1-2H3;2*3-6,11,14-15H,7-10,18H2,1-2H3;5-7,9-10,14,18H,8H2,1-4H3/t17-;16-;2*13-;14-,15+;14-,15-;14-/m1110111/s1
InChIKeyFPGMFVKYBSAVIF-VRUUABSMSA-N
XLogP22.35
TPSA255.63 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.06
LogP ≤ 522.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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?
The IUPAC name of (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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 (CID 158101095) is (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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.
What is the SMILES notation for (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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?
The canonical SMILES for (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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 is 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.CC(C)C(=O)[C@H](CN1CC[C@@H](N)C1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)C(C)C)c1cc(F)cc(F)c1.COc1ccc([C@@H](CN2CCC(N(C)C)CC2)C(=O)C(C)C)cc1F.
What is the InChIKey of (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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?
The InChIKey is FPGMFVKYBSAVIF-VRUUABSMSA-N. The full InChI is InChI=1S/C20H31FN2O2.C19H28ClFN2O.2C17H21F4NO3.2C16H23ClN2O.C15H21F2NO/c1-14(2)20(24)17(15-6-7-19(25-5)18(21)12-15)13-23-10-8-16(9-11-23)22(3)4;1-13(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*1-11(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;2*1-11(2)16(20)15(10-19-8-7-14(18)9-19)12-3-5-13(17)6-4-12;1-9(2)15(19)14(8-18-10(3)4)11-5-12(16)7-13(17)6-11/h6-7,12,14,16-17H,8-11,13H2,1-5H3;5-6,11,13-14,16H,7-10,12H2,1-4H3;2*3-4,9,11,13H,5-8,10H2,1-2H3;2*3-6,11,14-15H,7-10,18H2,1-2H3;5-7,9-10,14,18H,8H2,1-4H3/t17-;16-;2*13-;14-,15+;14-,15-;14-/m1110111/s1.
What are the key properties of (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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?
(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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 has a molecular weight of 2291.06 g/mol, XLogP of 22.35, 41 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)-4-methylpentan-3-one;(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)-2-(3,5-difluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-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 is sourced from PubChem (CID 158101095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).