[(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C35H41F6N5O5S — CID 59648054

IUPAC[(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-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)N1CCC(Oc2cccc(OCCN(C)C)n2)CC1
InChIInChI=1S/C35H41F6N5O5S/c1-4-7-27-33(51-24-20-28(52-22-24)35(39,40)41,13-6-15-46(27)31(47)25-21-42-14-10-26(25)34(36,37)38)32(48)45-16-11-23(12-17-45)50-30-9-5-8-29(43-30)49-19-18-44(2)3/h5,8-10,14,20-23,27H,4,6-7,11-13,15-19H2,1-3H3/t27-,33+/m1/s1
InChIKeySKHQMIPUAGIZHE-SYBRLPANSA-N
MW757.80 g/mol
LogP6.81
Rot. Bonds12

About [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648054) has the molecular formula C35H41F6N5O5S and a molecular weight of 757.80 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-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-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59648054
Molecular FormulaC35H41F6N5O5S
Molecular Weight757.80 g/mol
Exact Mass757.27
IUPAC Name[(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-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)N1CCC(Oc2cccc(OCCN(C)C)n2)CC1
InChIInChI=1S/C35H41F6N5O5S/c1-4-7-27-33(51-24-20-28(52-22-24)35(39,40)41,13-6-15-46(27)31(47)25-21-42-14-10-26(25)34(36,37)38)32(48)45-16-11-23(12-17-45)50-30-9-5-8-29(43-30)49-19-18-44(2)3/h5,8-10,14,20-23,27H,4,6-7,11-13,15-19H2,1-3H3/t27-,33+/m1/s1
InChIKeySKHQMIPUAGIZHE-SYBRLPANSA-N
XLogP6.81
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.80
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-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-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648054) is [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-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-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-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-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-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)N1CCC(Oc2cccc(OCCN(C)C)n2)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is SKHQMIPUAGIZHE-SYBRLPANSA-N. The full InChI is InChI=1S/C35H41F6N5O5S/c1-4-7-27-33(51-24-20-28(52-22-24)35(39,40)41,13-6-15-46(27)31(47)25-21-42-14-10-26(25)34(36,37)38)32(48)45-16-11-23(12-17-45)50-30-9-5-8-29(43-30)49-19-18-44(2)3/h5,8-10,14,20-23,27H,4,6-7,11-13,15-19H2,1-3H3/t27-,33+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 757.80 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).