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

C35H41F6N5O4S — CID 24967702

IUPAC[(2R,3S)-3-[4-[2-[2-(dimethylamino)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(c2ccccc2OCCN(C)C)CC1
InChIInChI=1S/C35H41F6N5O4S/c1-4-8-29-33(50-24-21-30(51-23-24)35(39,40)41,12-7-14-46(29)31(47)25-22-42-13-11-26(25)34(36,37)38)32(48)45-17-15-44(16-18-45)27-9-5-6-10-28(27)49-20-19-43(2)3/h5-6,9-11,13,21-23,29H,4,7-8,12,14-20H2,1-3H3/t29-,33+/m1/s1
InChIKeyNZKZVEGTPYHEFU-CPBHLAHYSA-N
MW741.80 g/mol
LogP6.69
Rot. Bonds11

About [(2R,3S)-3-[4-[2-[2-(dimethylamino)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-(dimethylamino)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24967702) has the molecular formula C35H41F6N5O4S and a molecular weight of 741.80 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-[2-(dimethylamino)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-(dimethylamino)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID24967702
Molecular FormulaC35H41F6N5O4S
Molecular Weight741.80 g/mol
Exact Mass741.28
IUPAC Name[(2R,3S)-3-[4-[2-[2-(dimethylamino)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(c2ccccc2OCCN(C)C)CC1
InChIInChI=1S/C35H41F6N5O4S/c1-4-8-29-33(50-24-21-30(51-23-24)35(39,40)41,12-7-14-46(29)31(47)25-22-42-13-11-26(25)34(36,37)38)32(48)45-17-15-44(16-18-45)27-9-5-6-10-28(27)49-20-19-43(2)3/h5-6,9-11,13,21-23,29H,4,7-8,12,14-20H2,1-3H3/t29-,33+/m1/s1
InChIKeyNZKZVEGTPYHEFU-CPBHLAHYSA-N
XLogP6.69
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.80
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-3-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazine-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-[2-[2-(dimethylamino)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-(dimethylamino)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24967702) is [(2R,3S)-3-[4-[2-[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(c2ccccc2OCCN(C)C)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is NZKZVEGTPYHEFU-CPBHLAHYSA-N. The full InChI is InChI=1S/C35H41F6N5O4S/c1-4-8-29-33(50-24-21-30(51-23-24)35(39,40)41,12-7-14-46(29)31(47)25-22-42-13-11-26(25)34(36,37)38)32(48)45-17-15-44(16-18-45)27-9-5-6-10-28(27)49-20-19-43(2)3/h5-6,9-11,13,21-23,29H,4,7-8,12,14-20H2,1-3H3/t29-,33+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-[2-(dimethylamino)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-(dimethylamino)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 741.80 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-[2-(dimethylamino)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 24967702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).