[(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C36H42F6N4O6S — CID 24966615

IUPAC[(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCOCCOC)CC1
InChIInChI=1S/C36H42F6N4O6S/c1-3-7-30-34(52-25-22-31(53-24-25)36(40,41)42,11-6-13-46(30)32(47)26-23-43-12-10-27(26)35(37,38)39)33(48)45-16-14-44(15-17-45)28-8-4-5-9-29(28)51-21-20-50-19-18-49-2/h4-5,8-10,12,22-24,30H,3,6-7,11,13-21H2,1-2H3/t30-,34+/m1/s1
InChIKeyYKLKKNJLPYQTOV-HKFHRXRESA-N
MW772.81 g/mol
LogP6.79
Rot. Bonds14

About [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24966615) has the molecular formula C36H42F6N4O6S and a molecular weight of 772.81 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID24966615
Molecular FormulaC36H42F6N4O6S
Molecular Weight772.81 g/mol
Exact Mass772.27
IUPAC Name[(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCOCCOC)CC1
InChIInChI=1S/C36H42F6N4O6S/c1-3-7-30-34(52-25-22-31(53-24-25)36(40,41)42,11-6-13-46(30)32(47)26-23-43-12-10-27(26)35(37,38)39)33(48)45-16-14-44(15-17-45)28-8-4-5-9-29(28)51-21-20-50-19-18-49-2/h4-5,8-10,12,22-24,30H,3,6-7,11,13-21H2,1-2H3/t30-,34+/m1/s1
InChIKeyYKLKKNJLPYQTOV-HKFHRXRESA-N
XLogP6.79
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.81
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24966615) is [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCOCCOC)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is YKLKKNJLPYQTOV-HKFHRXRESA-N. The full InChI is InChI=1S/C36H42F6N4O6S/c1-3-7-30-34(52-25-22-31(53-24-25)36(40,41)42,11-6-13-46(30)32(47)26-23-43-12-10-27(26)35(37,38)39)33(48)45-16-14-44(15-17-45)28-8-4-5-9-29(28)51-21-20-50-19-18-49-2/h4-5,8-10,12,22-24,30H,3,6-7,11,13-21H2,1-2H3/t30-,34+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 772.81 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 24966615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).