propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate

C28H40FN5O3 — CID 46912324

About propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate (PubChem CID 46912324) has the molecular formula C28H40FN5O3 and a molecular weight of 513.66 g/mol. Its IUPAC name is propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
• PubChem CID: 46912324
• Molecular Formula: C28H40FN5O3
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.31
• IUPAC Name: propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3CC[C@@H](c4ccccc4F)[C@H](N)C3)nc2)CC1
• InChI: InChI=1S/C28H40FN5O3/c1-19(2)37-28(35)33-12-8-21(9-13-33)20(3)11-15-36-22-16-31-27(32-17-22)34-14-10-24(26(30)18-34)23-6-4-5-7-25(23)29/h4-7,16-17,19-21,24,26H,8-15,18,30H2,1-3H3/t20-,24+,26-/m1/s1
• InChIKey: NNSOCHYHJAWYAC-UGIARPQZSA-N
• XLogP: 4.60
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate (CID 46912324) is propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3CC[C@@H](c4ccccc4F)[C@H](N)C3)nc2)CC1.

What is the InChIKey of propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?

The InChIKey is NNSOCHYHJAWYAC-UGIARPQZSA-N. The full InChI is InChI=1S/C28H40FN5O3/c1-19(2)37-28(35)33-12-8-21(9-13-33)20(3)11-15-36-22-16-31-27(32-17-22)34-14-10-24(26(30)18-34)23-6-4-5-7-25(23)29/h4-7,16-17,19-21,24,26H,8-15,18,30H2,1-3H3/t20-,24+,26-/m1/s1.

What are the key properties of propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?

propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46912324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).