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

C37H44F6N6O3S — CID 24965903

IUPAC[(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]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(c2ccccc2CN2CCN(C)CC2)CC1
InChIInChI=1S/C37H44F6N6O3S/c1-3-7-31-35(52-27-22-32(53-25-27)37(41,42)43,11-6-13-49(31)33(50)28-23-44-12-10-29(28)36(38,39)40)34(51)48-20-18-47(19-21-48)30-9-5-4-8-26(30)24-46-16-14-45(2)15-17-46/h4-5,8-10,12,22-23,25,31H,3,6-7,11,13-21,24H2,1-2H3/t31-,35+/m1/s1
InChIKeyAVHSPWYADLFHSD-NQVJXQQZSA-N
MW766.85 g/mol
LogP6.50
Rot. Bonds9

About [(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24965903) has the molecular formula C37H44F6N6O3S and a molecular weight of 766.85 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID24965903
Molecular FormulaC37H44F6N6O3S
Molecular Weight766.85 g/mol
Exact Mass766.31
IUPAC Name[(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]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(c2ccccc2CN2CCN(C)CC2)CC1
InChIInChI=1S/C37H44F6N6O3S/c1-3-7-31-35(52-27-22-32(53-25-27)37(41,42)43,11-6-13-49(31)33(50)28-23-44-12-10-29(28)36(38,39)40)34(51)48-20-18-47(19-21-48)30-9-5-4-8-26(30)24-46-16-14-45(2)15-17-46/h4-5,8-10,12,22-23,25,31H,3,6-7,11,13-21,24H2,1-2H3/t31-,35+/m1/s1
InChIKeyAVHSPWYADLFHSD-NQVJXQQZSA-N
XLogP6.50
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24965903) is [(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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(c2ccccc2CN2CCN(C)CC2)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is AVHSPWYADLFHSD-NQVJXQQZSA-N. The full InChI is InChI=1S/C37H44F6N6O3S/c1-3-7-31-35(52-27-22-32(53-25-27)37(41,42)43,11-6-13-49(31)33(50)28-23-44-12-10-29(28)36(38,39)40)34(51)48-20-18-47(19-21-48)30-9-5-4-8-26(30)24-46-16-14-45(2)15-17-46/h4-5,8-10,12,22-23,25,31H,3,6-7,11,13-21,24H2,1-2H3/t31-,35+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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 766.85 g/mol, XLogP of 6.50, 9 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-[(4-methylpiperazin-1-yl)methyl]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 24965903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).