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

C35H38F6N4O6 — CID 86302516

IUPAC[(2R,3S)-2-(2-hydroxyethyl)-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)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1
InChIInChI=1S/C35H38F6N4O6/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3/t30-,33+/m1/s1
InChIKeyGOOKVWRPGSXHEA-NDKRRWIDSA-N
MW724.70 g/mol
LogP5.30
Rot. Bonds11

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

[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 86302516) has the molecular formula C35H38F6N4O6 and a molecular weight of 724.70 g/mol. Its IUPAC name is [(2R,3S)-2-(2-hydroxyethyl)-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[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID86302516
Molecular FormulaC35H38F6N4O6
Molecular Weight724.70 g/mol
Exact Mass724.27
IUPAC Name[(2R,3S)-2-(2-hydroxyethyl)-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)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1
InChIInChI=1S/C35H38F6N4O6/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3/t30-,33+/m1/s1
InChIKeyGOOKVWRPGSXHEA-NDKRRWIDSA-N
XLogP5.30
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S)-2-(2-hydroxyethyl)-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 [(2R,3S)-2-(2-hydroxyethyl)-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 [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 86302516) is [(2R,3S)-2-(2-hydroxyethyl)-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 [(2R,3S)-2-(2-hydroxyethyl)-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 [(2R,3S)-2-(2-hydroxyethyl)-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)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.
What is the InChIKey of [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is GOOKVWRPGSXHEA-NDKRRWIDSA-N. The full InChI is InChI=1S/C35H38F6N4O6/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3/t30-,33+/m1/s1.
What are the key properties of [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-2-(2-hydroxyethyl)-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 724.70 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2-hydroxyethyl)-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 86302516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).