[(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C39H38F6N4O5 — CID 59648003

IUPAC[(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C39H38F6N4O5/c1-52-21-22-53-34-10-6-5-9-33(34)47-17-19-48(20-18-47)36(51)37(54-30-13-11-29(12-14-30)38(40,41)42)23-28(27-7-3-2-4-8-27)25-49(26-37)35(50)31-24-46-16-15-32(31)39(43,44)45/h2-16,24,28H,17-23,25-26H2,1H3/t28-,37-/m0/s1
InChIKeyNPEOOLJLSSEIGK-AIJWEMPKSA-N
MW756.74 g/mol
LogP6.94
Rot. Bonds10

About [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648003) has the molecular formula C39H38F6N4O5 and a molecular weight of 756.74 g/mol. Its IUPAC name is [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59648003
Molecular FormulaC39H38F6N4O5
Molecular Weight756.74 g/mol
Exact Mass756.27
IUPAC Name[(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C39H38F6N4O5/c1-52-21-22-53-34-10-6-5-9-33(34)47-17-19-48(20-18-47)36(51)37(54-30-13-11-29(12-14-30)38(40,41)42)23-28(27-7-3-2-4-8-27)25-49(26-37)35(50)31-24-46-16-15-32(31)39(43,44)45/h2-16,24,28H,17-23,25-26H2,1H3/t28-,37-/m0/s1
InChIKeyNPEOOLJLSSEIGK-AIJWEMPKSA-N
XLogP6.94
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.74
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648003) is [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.
What is the InChIKey of [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is NPEOOLJLSSEIGK-AIJWEMPKSA-N. The full InChI is InChI=1S/C39H38F6N4O5/c1-52-21-22-53-34-10-6-5-9-33(34)47-17-19-48(20-18-47)36(51)37(54-30-13-11-29(12-14-30)38(40,41)42)23-28(27-7-3-2-4-8-27)25-49(26-37)35(50)31-24-46-16-15-32(31)39(43,44)45/h2-16,24,28H,17-23,25-26H2,1H3/t28-,37-/m0/s1.
What are the key properties of [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 756.74 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).