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

C25H33ClF3N5O2 — CID 68899277

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

propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 68899277) has the molecular formula C25H33ClF3N5O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 68899277
• Molecular Formula: C25H33ClF3N5O2
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.23
• IUPAC Name: propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• SMILES: CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@@H](CC)N1C(=O)OC(C)C
• InChI: InChI=1S/C25H33ClF3N5O2/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/h7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3/t20-,21?,22?/m1/s1
• InChIKey: DESFALYNQIUNAM-ITAUSPCMSA-N
• XLogP: 6.30
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The IUPAC name of propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 68899277) is propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

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

The canonical SMILES for propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is CCC1CC(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 propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The InChIKey is DESFALYNQIUNAM-ITAUSPCMSA-N. The full InChI is InChI=1S/C25H33ClF3N5O2/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/h7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3/t20-,21?,22?/m1/s1.

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

propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 528.02 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 68899277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).