(3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol

C27H25F6N5O2 — CID 142411504

About (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol

(3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol (PubChem CID 142411504) has the molecular formula C27H25F6N5O2 and a molecular weight of 565.52 g/mol. Its IUPAC name is (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol
• PubChem CID: 142411504
• Molecular Formula: C27H25F6N5O2
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.19
• IUPAC Name: (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol
• SMILES: COc1cc(F)cc(-c2cncc(-c3nc4cc(F)c(F)cc4[nH]3)c2N2CC[C@@H](NCCC(F)(F)F)[C@@H](O)C2)c1
• InChI: InChI=1S/C27H25F6N5O2/c1-40-16-7-14(6-15(28)8-16)17-11-34-12-18(26-36-22-9-19(29)20(30)10-23(22)37-26)25(17)38-5-2-21(24(39)13-38)35-4-3-27(31,32)33/h6-12,21,24,35,39H,2-5,13H2,1H3,(H,36,37)/t21-,24+/m1/s1
• InChIKey: UFGVQGHAQYCWFK-QPPBQGQZSA-N
• XLogP: 5.20
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol?

The IUPAC name of (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol (CID 142411504) is (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol?

The canonical SMILES for (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol is COc1cc(F)cc(-c2cncc(-c3nc4cc(F)c(F)cc4[nH]3)c2N2CC[C@@H](NCCC(F)(F)F)[C@@H](O)C2)c1.

What is the InChIKey of (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol?

The InChIKey is UFGVQGHAQYCWFK-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H25F6N5O2/c1-40-16-7-14(6-15(28)8-16)17-11-34-12-18(26-36-22-9-19(29)20(30)10-23(22)37-26)25(17)38-5-2-21(24(39)13-38)35-4-3-27(31,32)33/h6-12,21,24,35,39H,2-5,13H2,1H3,(H,36,37)/t21-,24+/m1/s1.

What are the key properties of (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol?

(3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol has a molecular weight of 565.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-4-(3,3,3-trifluoropropylamino)piperidin-3-ol is sourced from PubChem (CID 142411504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).