[(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C33H35ClF6N4O5S — CID 127052302

IUPAC[(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-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)c1Cl)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIInChI=1S/C33H35ClF6N4O5S/c1-2-6-26-31(49-25-20-50-28(27(25)34)33(38,39)40,10-5-12-44(26)29(46)21-19-41-11-9-22(21)32(35,36)37)30(47)43-15-13-42(14-16-43)23-7-3-4-8-24(23)48-18-17-45/h3-4,7-9,11,19-20,26,45H,2,5-6,10,12-18H2,1H3/t26-,31+/m1/s1
InChIKeyWPCUFIAYRUFEET-NEEKEDPPSA-N
MW749.17 g/mol
LogP6.78
Rot. Bonds10

About [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127052302) has the molecular formula C33H35ClF6N4O5S and a molecular weight of 749.17 g/mol. Its IUPAC name is [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127052302
Molecular FormulaC33H35ClF6N4O5S
Molecular Weight749.17 g/mol
Exact Mass748.19
IUPAC Name[(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-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)c1Cl)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIInChI=1S/C33H35ClF6N4O5S/c1-2-6-26-31(49-25-20-50-28(27(25)34)33(38,39)40,10-5-12-44(26)29(46)21-19-41-11-9-22(21)32(35,36)37)30(47)43-15-13-42(14-16-43)23-7-3-4-8-24(23)48-18-17-45/h3-4,7-9,11,19-20,26,45H,2,5-6,10,12-18H2,1H3/t26-,31+/m1/s1
InChIKeyWPCUFIAYRUFEET-NEEKEDPPSA-N
XLogP6.78
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.17
LogP ≤ 56.78
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-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127052302) is [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-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)c1Cl)C(=O)N1CCN(c2ccccc2OCCO)CC1.
What is the InChIKey of [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is WPCUFIAYRUFEET-NEEKEDPPSA-N. The full InChI is InChI=1S/C33H35ClF6N4O5S/c1-2-6-26-31(49-25-20-50-28(27(25)34)33(38,39)40,10-5-12-44(26)29(46)21-19-41-11-9-22(21)32(35,36)37)30(47)43-15-13-42(14-16-43)23-7-3-4-8-24(23)48-18-17-45/h3-4,7-9,11,19-20,26,45H,2,5-6,10,12-18H2,1H3/t26-,31+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 749.17 g/mol, XLogP of 6.78, 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-chloro-5-(trifluoromethyl)thiophen-3-yl]oxy-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127052302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).