[4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone

C37H43F5N4O7 — CID 59265662

About [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone

[4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone (PubChem CID 59265662) has the molecular formula C37H43F5N4O7 and a molecular weight of 750.76 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
• PubChem CID: 59265662
• Molecular Formula: C37H43F5N4O7
• Molecular Weight: 750.76 g/mol
• Exact Mass: 750.31
• IUPAC Name: [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
• SMILES: COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(C)(F)F)[C@@H]2C(O)C(C)O)CC1
• InChI: InChI=1S/C37H43F5N4O7/c1-24(47)31(48)32-36(53-26-11-9-25(10-12-26)37(40,41)42,14-6-16-46(32)33(49)27-23-43-15-13-28(27)35(2,38)39)34(50)45-19-17-44(18-20-45)29-7-4-5-8-30(29)52-22-21-51-3/h4-5,7-13,15,23-24,31-32,47-48H,6,14,16-22H2,1-3H3/t24?,31?,32-,36+/m1/s1
• InChIKey: LVBXBSJZRZHDDI-MPEFGFSBSA-N
• XLogP: 4.75
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?

The IUPAC name of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone (CID 59265662) is [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone.

What is the SMILES notation for [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?

The canonical SMILES for [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone is COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(C)(F)F)[C@@H]2C(O)C(C)O)CC1.

What is the InChIKey of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?

The InChIKey is LVBXBSJZRZHDDI-MPEFGFSBSA-N. The full InChI is InChI=1S/C37H43F5N4O7/c1-24(47)31(48)32-36(53-26-11-9-25(10-12-26)37(40,41)42,14-6-16-46(32)33(49)27-23-43-15-13-28(27)35(2,38)39)34(50)45-19-17-44(18-20-45)29-7-4-5-8-30(29)52-22-21-51-3/h4-5,7-13,15,23-24,31-32,47-48H,6,14,16-22H2,1-3H3/t24?,31?,32-,36+/m1/s1.

What are the key properties of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?

[4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone has a molecular weight of 750.76 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-difluoroethyl)-3-pyridinyl]-[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 59265662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).