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

C39H38F6N4O5 — CID 90654514

IUPAC[(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CC[C@H](c3ccccc3)N(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C39H38F6N4O5/c1-52-23-24-53-34-10-6-5-9-33(34)47-19-21-48(22-20-47)36(51)37(54-29-13-11-28(12-14-29)38(40,41)42)17-15-32(27-7-3-2-4-8-27)49(26-37)35(50)30-25-46-18-16-31(30)39(43,44)45/h2-14,16,18,25,32H,15,17,19-24,26H2,1H3/t32-,37+/m1/s1
InChIKeyWWYQXLBDFNZIFA-JJQXXVEZSA-N
MW756.74 g/mol
LogP7.29
Rot. Bonds10

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

[(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90654514) has the molecular formula C39H38F6N4O5 and a molecular weight of 756.74 g/mol. Its IUPAC name is [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID90654514
Molecular FormulaC39H38F6N4O5
Molecular Weight756.74 g/mol
Exact Mass756.27
IUPAC Name[(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CC[C@H](c3ccccc3)N(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C39H38F6N4O5/c1-52-23-24-53-34-10-6-5-9-33(34)47-19-21-48(22-20-47)36(51)37(54-29-13-11-28(12-14-29)38(40,41)42)17-15-32(27-7-3-2-4-8-27)49(26-37)35(50)30-25-46-18-16-31(30)39(43,44)45/h2-14,16,18,25,32H,15,17,19-24,26H2,1H3/t32-,37+/m1/s1
InChIKeyWWYQXLBDFNZIFA-JJQXXVEZSA-N
XLogP7.29
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 ≤ 57.29
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 [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 90654514) is [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CC[C@H](c3ccccc3)N(C(=O)c3cnccc3C(F)(F)F)C2)CC1.
What is the InChIKey of [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is WWYQXLBDFNZIFA-JJQXXVEZSA-N. The full InChI is InChI=1S/C39H38F6N4O5/c1-52-23-24-53-34-10-6-5-9-33(34)47-19-21-48(22-20-47)36(51)37(54-29-13-11-28(12-14-29)38(40,41)42)17-15-32(27-7-3-2-4-8-27)49(26-37)35(50)30-25-46-18-16-31(30)39(43,44)45/h2-14,16,18,25,32H,15,17,19-24,26H2,1H3/t32-,37+/m1/s1.
What are the key properties of [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 756.74 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-phenyl-5-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90654514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).