4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C119H153F12N29O12 — CID 159941766

About 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 159941766) has the molecular formula C119H153F12N29O12 and a molecular weight of 2409.70 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 159941766
• Molecular Formula: C119H153F12N29O12
• Molecular Weight: 2409.70 g/mol
• Exact Mass: 2408.21
• IUPAC Name: 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F)C(N)=O.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)N4CCNC(=O)C4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(N)=O)n3)cc2)CC1.[C-]#[N+]C(NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F)C(N)=O
• InChI: InChI=1S/C32H44F3N7O3.C30H38F3N7O3.C29H35F3N8O3.C28H36F3N7O3/c1-19(2)16-27(28(36)43)39-29(44)24-7-5-6-21(24)17-26-25(32(33,34)35)18-37-31(40-26)38-22-10-8-20(9-11-22)30(45)42(4)23-12-14-41(3)15-13-23;1-38-13-10-22(11-14-38)39(2)27(42)19-6-8-21(9-7-19)36-29-35-17-24(30(31,32)33)25(37-29)16-20-4-3-5-23(20)28(43)40-15-12-34-26(41)18-40;1-34-25(24(33)41)38-26(42)21-6-4-5-18(21)15-23-22(29(30,31)32)16-35-28(37-23)36-19-9-7-17(8-10-19)27(43)40(3)20-11-13-39(2)14-12-20;1-37-12-10-20(11-13-37)38(2)26(41)17-6-8-19(9-7-17)35-27-34-15-22(28(29,30)31)23(36-27)14-18-4-3-5-21(18)25(40)33-16-24(32)39/h8-11,18-19,21,23-24,27H,5-7,12-17H2,1-4H3,(H2,36,43)(H,39,44)(H,37,38,40);6-9,17,20,22-23H,3-5,10-16,18H2,1-2H3,(H,34,41)(H,35,36,37);7-10,16,18,20-21,25H,4-6,11-15H2,2-3H3,(H2,33,41)(H,38,42)(H,35,36,37);6-9,15,18,20-21H,3-5,10-14,16H2,1-2H3,(H2,32,39)(H,33,40)(H,34,35,36)/t21-,24-,27-;20-,23-;18-,21-,25?;18-,21-/m0000/s1
• InChIKey: OAYWXGYYFVTJQL-ORQQKFMESA-N
• XLogP: 13.88
• TPSA: 515.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2409.70
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 159941766) is 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(C)C[C@H](NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F)C(N)=O.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)N4CCNC(=O)C4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(N)=O)n3)cc2)CC1.[C-]#[N+]C(NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F)C(N)=O.

What is the InChIKey of 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is OAYWXGYYFVTJQL-ORQQKFMESA-N. The full InChI is InChI=1S/C32H44F3N7O3.C30H38F3N7O3.C29H35F3N8O3.C28H36F3N7O3/c1-19(2)16-27(28(36)43)39-29(44)24-7-5-6-21(24)17-26-25(32(33,34)35)18-37-31(40-26)38-22-10-8-20(9-11-22)30(45)42(4)23-12-14-41(3)15-13-23;1-38-13-10-22(11-14-38)39(2)27(42)19-6-8-21(9-7-19)36-29-35-17-24(30(31,32)33)25(37-29)16-20-4-3-5-23(20)28(43)40-15-12-34-26(41)18-40;1-34-25(24(33)41)38-26(42)21-6-4-5-18(21)15-23-22(29(30,31)32)16-35-28(37-23)36-19-9-7-17(8-10-19)27(43)40(3)20-11-13-39(2)14-12-20;1-37-12-10-20(11-13-37)38(2)26(41)17-6-8-19(9-7-17)35-27-34-15-22(28(29,30)31)23(36-27)14-18-4-3-5-21(18)25(40)33-16-24(32)39/h8-11,18-19,21,23-24,27H,5-7,12-17H2,1-4H3,(H2,36,43)(H,39,44)(H,37,38,40);6-9,17,20,22-23H,3-5,10-16,18H2,1-2H3,(H,34,41)(H,35,36,37);7-10,16,18,20-21,25H,4-6,11-15H2,2-3H3,(H2,33,41)(H,38,42)(H,35,36,37);6-9,15,18,20-21H,3-5,10-14,16H2,1-2H3,(H2,32,39)(H,33,40)(H,34,35,36)/t21-,24-,27-;20-,23-;18-,21-,25?;18-,21-/m0000/s1.

What are the key properties of 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 2409.70 g/mol, XLogP of 13.88, 36 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1S,2S)-2-[(2-amino-1-isocyano-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(3-oxopiperazine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 159941766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).