[(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol

C27H37BrClF3N4O2 — CID 162554878

About [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol

[(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol (PubChem CID 162554878) has the molecular formula C27H37BrClF3N4O2 and a molecular weight of 621.97 g/mol. Its IUPAC name is [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol.

Molecular Properties

• Compound Name: [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol
• PubChem CID: 162554878
• Molecular Formula: C27H37BrClF3N4O2
• Molecular Weight: 621.97 g/mol
• Exact Mass: 620.17
• IUPAC Name: [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol
• SMILES: CC(C)OC(O)N1[C@H](C(C)C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H]1C(C)C
• InChI: InChI=1S/C27H37BrClF3N4O2/c1-15(2)23-10-22(11-24(16(3)4)36(23)26(37)38-17(5)6)35(25-33-12-20(28)13-34-25)14-18-7-19(27(30,31)32)9-21(29)8-18/h7-9,12-13,15-17,22-24,26,37H,10-11,14H2,1-6H3/t23-,24-,26?/m0/s1
• InChIKey: ZFUZRJGLBUGAFD-OKHNBNEASA-N
• XLogP: 7.13
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.97
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol?

The IUPAC name of [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol (CID 162554878) is [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol.

What is the SMILES notation for [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol?

The canonical SMILES for [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol is CC(C)OC(O)N1[C@H](C(C)C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H]1C(C)C.

What is the InChIKey of [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol?

The InChIKey is ZFUZRJGLBUGAFD-OKHNBNEASA-N. The full InChI is InChI=1S/C27H37BrClF3N4O2/c1-15(2)23-10-22(11-24(16(3)4)36(23)26(37)38-17(5)6)35(25-33-12-20(28)13-34-25)14-18-7-19(27(30,31)32)9-21(29)8-18/h7-9,12-13,15-17,22-24,26,37H,10-11,14H2,1-6H3/t23-,24-,26?/m0/s1.

What are the key properties of [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol?

[(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol has a molecular weight of 621.97 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol is sourced from PubChem (CID 162554878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).