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

C35H38F6N4O5 — CID 77461139

IUPAC[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-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)CC(C)(C)C2)CC1
InChIInChI=1S/C35H38F6N4O5/c1-32(2)21-33(50-25-10-8-24(9-11-25)34(36,37)38,23-45(22-32)30(46)26-20-42-13-12-27(26)35(39,40)41)31(47)44-16-14-43(15-17-44)28-6-4-5-7-29(28)49-19-18-48-3/h4-13,20H,14-19,21-23H2,1-3H3/t33-/m0/s1
InChIKeyRWWVDUXUHIXFLY-XIFFEERXSA-N
MW708.70 g/mol
LogP6.18
Rot. Bonds9

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

[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 77461139) has the molecular formula C35H38F6N4O5 and a molecular weight of 708.70 g/mol. Its IUPAC name is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID77461139
Molecular FormulaC35H38F6N4O5
Molecular Weight708.70 g/mol
Exact Mass708.27
IUPAC Name[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-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)CC(C)(C)C2)CC1
InChIInChI=1S/C35H38F6N4O5/c1-32(2)21-33(50-25-10-8-24(9-11-25)34(36,37)38,23-45(22-32)30(46)26-20-42-13-12-27(26)35(39,40)41)31(47)44-16-14-43(15-17-44)28-6-4-5-7-29(28)49-19-18-48-3/h4-13,20H,14-19,21-23H2,1-3H3/t33-/m0/s1
InChIKeyRWWVDUXUHIXFLY-XIFFEERXSA-N
XLogP6.18
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.70
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-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)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 77461139) is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-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)CC(C)(C)C2)CC1.
What is the InChIKey of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is RWWVDUXUHIXFLY-XIFFEERXSA-N. The full InChI is InChI=1S/C35H38F6N4O5/c1-32(2)21-33(50-25-10-8-24(9-11-25)34(36,37)38,23-45(22-32)30(46)26-20-42-13-12-27(26)35(39,40)41)31(47)44-16-14-43(15-17-44)28-6-4-5-7-29(28)49-19-18-48-3/h4-13,20H,14-19,21-23H2,1-3H3/t33-/m0/s1.
What are the key properties of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 708.70 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 77461139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).