N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide

C46H54Cl2N14O — CID 161477296

About N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide

N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide (PubChem CID 161477296) has the molecular formula C46H54Cl2N14O and a molecular weight of 889.94 g/mol. Its IUPAC name is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
• PubChem CID: 161477296
• Molecular Formula: C46H54Cl2N14O
• Molecular Weight: 889.94 g/mol
• Exact Mass: 888.40
• IUPAC Name: N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
• SMILES: CC(=O)N(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(-n2cnnc2)cc1.Clc1cnc(N2CCC([C@H]3C[C@H]3CCNc3ccc(-n4cnnc4)cc3)CC2)nc1
• InChI: InChI=1S/C24H28ClN7O.C22H26ClN7/c1-17(33)32(22-4-2-21(3-5-22)31-15-28-29-16-31)11-8-19-12-23(19)18-6-9-30(10-7-18)24-26-13-20(25)14-27-24;23-18-12-25-22(26-13-18)29-9-6-16(7-10-29)21-11-17(21)5-8-24-19-1-3-20(4-2-19)30-14-27-28-15-30/h2-5,13-16,18-19,23H,6-12H2,1H3;1-4,12-17,21,24H,5-11H2/t19-,23-;17-,21-/m11/s1
• InChIKey: WDWPKUHKFAJNAG-OEYCDOKZSA-N
• XLogP: 8.07
• TPSA: 151.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.94
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?

The IUPAC name of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide (CID 161477296) is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide.

What is the SMILES notation for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?

The canonical SMILES for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide is CC(=O)N(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(-n2cnnc2)cc1.Clc1cnc(N2CCC([C@H]3C[C@H]3CCNc3ccc(-n4cnnc4)cc3)CC2)nc1.

What is the InChIKey of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?

The InChIKey is WDWPKUHKFAJNAG-OEYCDOKZSA-N. The full InChI is InChI=1S/C24H28ClN7O.C22H26ClN7/c1-17(33)32(22-4-2-21(3-5-22)31-15-28-29-16-31)11-8-19-12-23(19)18-6-9-30(10-7-18)24-26-13-20(25)14-27-24;23-18-12-25-22(26-13-18)29-9-6-16(7-10-29)21-11-17(21)5-8-24-19-1-3-20(4-2-19)30-14-27-28-15-30/h2-5,13-16,18-19,23H,6-12H2,1H3;1-4,12-17,21,24H,5-11H2/t19-,23-;17-,21-/m11/s1.

What are the key properties of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?

N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide has a molecular weight of 889.94 g/mol, XLogP of 8.07, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 161477296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).