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

C35H40F6N4O5S — CID 127050779

IUPAC[(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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(c2ccccc2OCC(C)(C)O)CC1
InChIInChI=1S/C35H40F6N4O5S/c1-4-8-28-33(50-23-19-29(51-21-23)35(39,40)41,12-7-14-45(28)30(46)24-20-42-13-11-25(24)34(36,37)38)31(47)44-17-15-43(16-18-44)26-9-5-6-10-27(26)49-22-32(2,3)48/h5-6,9-11,13,19-21,28,48H,4,7-8,12,14-18,22H2,1-3H3/t28-,33+/m1/s1
InChIKeyBARYKUBCRVZPFP-YDYNHKSESA-N
MW742.78 g/mol
LogP6.90
Rot. Bonds10

About [(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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-hydroxy-2-methylpropoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127050779) has the molecular formula C35H40F6N4O5S and a molecular weight of 742.78 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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-hydroxy-2-methylpropoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127050779
Molecular FormulaC35H40F6N4O5S
Molecular Weight742.78 g/mol
Exact Mass742.26
IUPAC Name[(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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(c2ccccc2OCC(C)(C)O)CC1
InChIInChI=1S/C35H40F6N4O5S/c1-4-8-28-33(50-23-19-29(51-21-23)35(39,40)41,12-7-14-45(28)30(46)24-20-42-13-11-25(24)34(36,37)38)31(47)44-17-15-43(16-18-44)26-9-5-6-10-27(26)49-22-32(2,3)48/h5-6,9-11,13,19-21,28,48H,4,7-8,12,14-18,22H2,1-3H3/t28-,33+/m1/s1
InChIKeyBARYKUBCRVZPFP-YDYNHKSESA-N
XLogP6.90
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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-hydroxy-2-methylpropoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127050779) is [(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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-hydroxy-2-methylpropoxy)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-hydroxy-2-methylpropoxy)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(c2ccccc2OCC(C)(C)O)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is BARYKUBCRVZPFP-YDYNHKSESA-N. The full InChI is InChI=1S/C35H40F6N4O5S/c1-4-8-28-33(50-23-19-29(51-21-23)35(39,40)41,12-7-14-45(28)30(46)24-20-42-13-11-25(24)34(36,37)38)31(47)44-17-15-43(16-18-44)26-9-5-6-10-27(26)49-22-32(2,3)48/h5-6,9-11,13,19-21,28,48H,4,7-8,12,14-18,22H2,1-3H3/t28-,33+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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-hydroxy-2-methylpropoxy)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 742.78 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-(2-hydroxy-2-methylpropoxy)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 127050779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).