(3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane

C65H81F2N9O4 — CID 157335246

About (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane

(3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane (PubChem CID 157335246) has the molecular formula C65H81F2N9O4 and a molecular weight of 1090.42 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane.

Molecular Properties

• Compound Name: (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane
• PubChem CID: 157335246
• Molecular Formula: C65H81F2N9O4
• Molecular Weight: 1090.42 g/mol
• Exact Mass: 1089.64
• IUPAC Name: (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane
• SMILES: C.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccnc(F)c4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccnc(F)c4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C32H37FN4O2.C31H36FN5O2.2CH4/c1-23(19-24-10-12-25(13-11-24)26-14-15-34-30(33)21-26)20-31(38)36-16-5-7-27(22-36)32-35-28-8-3-4-9-29(28)37(32)17-6-18-39-2;1-39-17-5-16-37-28-8-3-2-7-27(28)35-31(37)25-6-4-15-36(21-25)30(38)20-26(33)18-22-9-11-23(12-10-22)24-13-14-34-29(32)19-24;;/h3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3;2-3,7-14,19,25-26H,4-6,15-18,20-21,33H2,1H3;2*1H4/t23-,27-;25-,26-;;/m11../s1
• InChIKey: BFTLASNLKOTHAH-CWGWQHLLSA-N
• XLogP: 12.46
• TPSA: 146.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.42
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

The IUPAC name of (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane (CID 157335246) is (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane.

What is the SMILES notation for (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

The canonical SMILES for (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane is C.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccnc(F)c4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccnc(F)c4)cc3)C2)nc2ccccc21.

What is the InChIKey of (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

The InChIKey is BFTLASNLKOTHAH-CWGWQHLLSA-N. The full InChI is InChI=1S/C32H37FN4O2.C31H36FN5O2.2CH4/c1-23(19-24-10-12-25(13-11-24)26-14-15-34-30(33)21-26)20-31(38)36-16-5-7-27(22-36)32-35-28-8-3-4-9-29(28)37(32)17-6-18-39-2;1-39-17-5-16-37-28-8-3-2-7-27(28)35-31(37)25-6-4-15-36(21-25)30(38)20-26(33)18-22-9-11-23(12-10-22)24-13-14-34-29(32)19-24;;/h3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3;2-3,7-14,19,25-26H,4-6,15-18,20-21,33H2,1H3;2*1H4/t23-,27-;25-,26-;;/m11../s1.

What are the key properties of (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?

(3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane has a molecular weight of 1090.42 g/mol, XLogP of 12.46, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane is sourced from PubChem (CID 157335246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).