(3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide

C119H130F22N18O8 — CID 158952011

About (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide

(3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide (PubChem CID 158952011) has the molecular formula C119H130F22N18O8 and a molecular weight of 2358.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide
• PubChem CID: 158952011
• Molecular Formula: C119H130F22N18O8
• Molecular Weight: 2358.42 g/mol
• Exact Mass: 2357.00
• IUPAC Name: (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide
• SMILES: N#CC1(c2ccccc2)CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.N[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1Cc1cccc(F)c1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1Cc1cccnc1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)C2CC2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccnc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H24F3N5O2.C22H22F3N3O.C21H22F4N2O.C20H22F3N3O.C18H22F3N3O2.C16H18F6N2O/c23-16-10-18(25)17(24)8-13(16)7-14(26)9-20(31)30-6-4-15(11-30)28-22(32)19-3-5-27-21(29-19)12-1-2-12;23-18-13-20(25)19(24)11-15(18)10-17(27)12-21(29)28-8-6-22(14-26,7-9-28)16-4-2-1-3-5-16;22-15-4-1-3-13(7-15)8-17-5-2-6-27(17)21(28)11-16(26)9-14-10-19(24)20(25)12-18(14)23;21-17-11-19(23)18(22)9-14(17)8-15(24)10-20(27)26-6-2-4-16(26)7-13-3-1-5-25-12-13;19-14-8-16(21)15(20)6-11(14)5-12(22)7-17(25)24-4-3-13(9-24)23-18(26)10-1-2-10;17-12-8-14(19)13(18)6-9(12)5-11(23)7-15(25)24-3-1-10(2-4-24)16(20,21)22/h3,5,8,10,12,14-15H,1-2,4,6-7,9,11,26H2,(H,28,32);1-5,11,13,17H,6-10,12,27H2;1,3-4,7,10,12,16-17H,2,5-6,8-9,11,26H2;1,3,5,9,11-12,15-16H,2,4,6-8,10,24H2;6,8,10,12-13H,1-5,7,9,22H2,(H,23,26);6,8,10-11H,1-5,7,23H2/t14-,15+;17-;16-,17+;15-,16+;12-,13+;11-/m111111/s1
• InChIKey: JLNWGWFCRXOTCW-VHIXFZGUSA-N
• XLogP: 16.89
• TPSA: 398.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2358.42
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide?

The IUPAC name of (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide (CID 158952011) is (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide.

What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide?

The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide is N#CC1(c2ccccc2)CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.N[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1Cc1cccc(F)c1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1Cc1cccnc1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)C2CC2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H](NC(=O)c2ccnc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide?

The InChIKey is JLNWGWFCRXOTCW-VHIXFZGUSA-N. The full InChI is InChI=1S/C22H24F3N5O2.C22H22F3N3O.C21H22F4N2O.C20H22F3N3O.C18H22F3N3O2.C16H18F6N2O/c23-16-10-18(25)17(24)8-13(16)7-14(26)9-20(31)30-6-4-15(11-30)28-22(32)19-3-5-27-21(29-19)12-1-2-12;23-18-13-20(25)19(24)11-15(18)10-17(27)12-21(29)28-8-6-22(14-26,7-9-28)16-4-2-1-3-5-16;22-15-4-1-3-13(7-15)8-17-5-2-6-27(17)21(28)11-16(26)9-14-10-19(24)20(25)12-18(14)23;21-17-11-19(23)18(22)9-14(17)8-15(24)10-20(27)26-6-2-4-16(26)7-13-3-1-5-25-12-13;19-14-8-16(21)15(20)6-11(14)5-12(22)7-17(25)24-4-3-13(9-24)23-18(26)10-1-2-10;17-12-8-14(19)13(18)6-9(12)5-11(23)7-15(25)24-3-1-10(2-4-24)16(20,21)22/h3,5,8,10,12,14-15H,1-2,4,6-7,9,11,26H2,(H,28,32);1-5,11,13,17H,6-10,12,27H2;1,3-4,7,10,12,16-17H,2,5-6,8-9,11,26H2;1,3,5,9,11-12,15-16H,2,4,6-8,10,24H2;6,8,10,12-13H,1-5,7,9,22H2,(H,23,26);6,8,10-11H,1-5,7,23H2/t14-,15+;17-;16-,17+;15-,16+;12-,13+;11-/m111111/s1.

What are the key properties of (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide?

(3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide has a molecular weight of 2358.42 g/mol, XLogP of 16.89, 34 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[(2S)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[4-(trifluoromethyl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-4-phenylpiperidine-4-carbonitrile;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide;N-[(3S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-3-yl]-2-cyclopropylpyrimidine-4-carboxamide is sourced from PubChem (CID 158952011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).