N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride

C45H57ClF8N8O4 — CID 161273922

About N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride

N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride (PubChem CID 161273922) has the molecular formula C45H57ClF8N8O4 and a molecular weight of 961.44 g/mol. Its IUPAC name is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride
• PubChem CID: 161273922
• Molecular Formula: C45H57ClF8N8O4
• Molecular Weight: 961.44 g/mol
• Exact Mass: 960.41
• IUPAC Name: N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1cnc(NCCN2CCC(CN(C(=O)C(F)(F)F)C3CC3c3ccc(F)cc3)CC2)nc1.Cl.NCCN1CCC(CN(C(=O)C(F)(F)F)C2CC2c2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H31F4N5O3.C19H25F4N3O.ClH/c1-2-38-23(36)19-14-32-25(33-15-19)31-9-12-34-10-7-17(8-11-34)16-35(24(37)26(28,29)30)22-13-21(22)18-3-5-20(27)6-4-18;20-15-3-1-14(2-4-15)16-11-17(16)26(18(27)19(21,22)23)12-13-5-8-25(9-6-13)10-7-24;/h3-6,14-15,17,21-22H,2,7-13,16H2,1H3,(H,31,32,33);1-4,13,16-17H,5-12,24H2;1H
• InChIKey: MKGJHILSIYQUAK-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.44
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride?

The IUPAC name of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride (CID 161273922) is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride.

What is the SMILES notation for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride?

The canonical SMILES for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride is CCOC(=O)c1cnc(NCCN2CCC(CN(C(=O)C(F)(F)F)C3CC3c3ccc(F)cc3)CC2)nc1.Cl.NCCN1CCC(CN(C(=O)C(F)(F)F)C2CC2c2ccc(F)cc2)CC1.

What is the InChIKey of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride?

The InChIKey is MKGJHILSIYQUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O3.C19H25F4N3O.ClH/c1-2-38-23(36)19-14-32-25(33-15-19)31-9-12-34-10-7-17(8-11-34)16-35(24(37)26(28,29)30)22-13-21(22)18-3-5-20(27)6-4-18;20-15-3-1-14(2-4-15)16-11-17(16)26(18(27)19(21,22)23)12-13-5-8-25(9-6-13)10-7-24;/h3-6,14-15,17,21-22H,2,7-13,16H2,1H3,(H,31,32,33);1-4,13,16-17H,5-12,24H2;1H.

What are the key properties of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride?

N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 961.44 g/mol, XLogP of 7.03, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[2-(4-fluorophenyl)cyclopropyl]acetamide;ethyl 2-[2-[4-[[[2-(4-fluorophenyl)cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethylamino]pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 161273922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).