(3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne

C67H28F5N5O — CID 162253474

About (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne

(3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne (PubChem CID 162253474) has the molecular formula C67H28F5N5O and a molecular weight of 1013.98 g/mol. Its IUPAC name is (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne.

Molecular Properties

• Compound Name: (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne
• PubChem CID: 162253474
• Molecular Formula: C67H28F5N5O
• Molecular Weight: 1013.98 g/mol
• Exact Mass: 1013.22
• IUPAC Name: (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCN[C@@H]1CCN(c2c(-c3cc(F)cc(F)c3)cnc(C)c2-c2nc3c(F)c(F)c(F)cc3[nH]2)C[C@@H]1O
• InChI: InChI=1S/C41H4.C26H24F5N5O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-32-18-4-5-36(11-20(18)37)25-16(13-6-14(27)8-15(28)7-13)10-33-12(2)21(25)26-34-19-9-17(29)22(30)23(31)24(19)35-26/h1H,2H3;6-10,18,20,32,37H,3-5,11H2,1-2H3,(H,34,35)/t;18-,20+/m.1/s1
• InChIKey: ZYHHFVGZXHXOKE-QLSJNKMTSA-N
• XLogP: 5.55
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.98
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne?

The IUPAC name of (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne (CID 162253474) is (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne.

What is the SMILES notation for (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne?

The canonical SMILES for (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCN[C@@H]1CCN(c2c(-c3cc(F)cc(F)c3)cnc(C)c2-c2nc3c(F)c(F)c(F)cc3[nH]2)C[C@@H]1O.

What is the InChIKey of (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne?

The InChIKey is ZYHHFVGZXHXOKE-QLSJNKMTSA-N. The full InChI is InChI=1S/C41H4.C26H24F5N5O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-32-18-4-5-36(11-20(18)37)25-16(13-6-14(27)8-15(28)7-13)10-33-12(2)21(25)26-34-19-9-17(29)22(30)23(31)24(19)35-26/h1H,2H3;6-10,18,20,32,37H,3-5,11H2,1-2H3,(H,34,35)/t;18-,20+/m.1/s1.

What are the key properties of (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne?

(3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne has a molecular weight of 1013.98 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[5-(3,5-difluorophenyl)-2-methyl-3-(4,5,6-trifluoro-1H-benzimidazol-2-yl)-4-pyridinyl]-4-(ethylamino)piperidin-3-ol;hentetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosayne is sourced from PubChem (CID 162253474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).