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

C39H37F7N4O5 — CID 59648102

IUPAC[(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@@]2(Oc3ccc(C(F)(F)F)cc3)CN(C(=O)c3cnccc3C(F)(F)F)CCC2c2ccc(F)cc2)CC1
InChIInChI=1S/C39H37F7N4O5/c1-53-22-23-54-34-5-3-2-4-33(34)48-18-20-49(21-19-48)36(52)37(55-29-12-8-27(9-13-29)38(41,42)43)25-50(17-15-31(37)26-6-10-28(40)11-7-26)35(51)30-24-47-16-14-32(30)39(44,45)46/h2-14,16,24,31H,15,17-23,25H2,1H3/t31?,37-/m1/s1
InChIKeyQEYGBTXOAOKISI-MWJZGJSQSA-N
MW774.73 g/mol
LogP7.08
Rot. Bonds10

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

[(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648102) has the molecular formula C39H37F7N4O5 and a molecular weight of 774.73 g/mol. Its IUPAC name is [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59648102
Molecular FormulaC39H37F7N4O5
Molecular Weight774.73 g/mol
Exact Mass774.27
IUPAC Name[(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@@]2(Oc3ccc(C(F)(F)F)cc3)CN(C(=O)c3cnccc3C(F)(F)F)CCC2c2ccc(F)cc2)CC1
InChIInChI=1S/C39H37F7N4O5/c1-53-22-23-54-34-5-3-2-4-33(34)48-18-20-49(21-19-48)36(52)37(55-29-12-8-27(9-13-29)38(41,42)43)25-50(17-15-31(37)26-6-10-28(40)11-7-26)35(51)30-24-47-16-14-32(30)39(44,45)46/h2-14,16,24,31H,15,17-23,25H2,1H3/t31?,37-/m1/s1
InChIKeyQEYGBTXOAOKISI-MWJZGJSQSA-N
XLogP7.08
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.73
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648102) is [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COCCOc1ccccc1N1CCN(C(=O)[C@@]2(Oc3ccc(C(F)(F)F)cc3)CN(C(=O)c3cnccc3C(F)(F)F)CCC2c2ccc(F)cc2)CC1.
What is the InChIKey of [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is QEYGBTXOAOKISI-MWJZGJSQSA-N. The full InChI is InChI=1S/C39H37F7N4O5/c1-53-22-23-54-34-5-3-2-4-33(34)48-18-20-49(21-19-48)36(52)37(55-29-12-8-27(9-13-29)38(41,42)43)25-50(17-15-31(37)26-6-10-28(40)11-7-26)35(51)30-24-47-16-14-32(30)39(44,45)46/h2-14,16,24,31H,15,17-23,25H2,1H3/t31?,37-/m1/s1.
What are the key properties of [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 774.73 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-fluorophenyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).