[(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol

C25H35ClF3N5O2 — CID 143612524

About [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol

[(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol (PubChem CID 143612524) has the molecular formula C25H35ClF3N5O2 and a molecular weight of 530.04 g/mol. Its IUPAC name is [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol.

Molecular Properties

• Compound Name: [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
• PubChem CID: 143612524
• Molecular Formula: C25H35ClF3N5O2
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.24
• IUPAC Name: [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
• SMILES: CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(O)OC(C)C
• InChI: InChI=1S/C25H35ClF3N5O2/c1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16/h7-9,12-13,15,20-22,24,35H,5-6,10-11,14,30H2,1-4H3/t20-,21+,22?,24?
• InChIKey: CJXZYAUEOGBTFL-FPCVHMJOSA-N
• XLogP: 5.46
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol?

The IUPAC name of [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol (CID 143612524) is [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol.

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

The canonical SMILES for [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol is CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(O)OC(C)C.

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

The InChIKey is CJXZYAUEOGBTFL-FPCVHMJOSA-N. The full InChI is InChI=1S/C25H35ClF3N5O2/c1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16/h7-9,12-13,15,20-22,24,35H,5-6,10-11,14,30H2,1-4H3/t20-,21+,22?,24?.

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

[(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol has a molecular weight of 530.04 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol is sourced from PubChem (CID 143612524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).