2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid

C36H40F6N4O6S — CID 127049202

IUPAC2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
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)C(=O)O)CC1
InChIInChI=1S/C36H40F6N4O6S/c1-4-8-28-34(52-23-19-29(53-21-23)36(40,41)42,12-7-14-46(28)30(47)24-20-43-13-11-25(24)35(37,38)39)31(48)45-17-15-44(16-18-45)26-9-5-6-10-27(26)51-22-33(2,3)32(49)50/h5-6,9-11,13,19-21,28H,4,7-8,12,14-18,22H2,1-3H3,(H,49,50)/t28-,34+/m1/s1
InChIKeyHSEVRJVQJJBHFO-MYVCOICNSA-N
MW770.79 g/mol
LogP7.24
Rot. Bonds11

About 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid

2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid (PubChem CID 127049202) has the molecular formula C36H40F6N4O6S and a molecular weight of 770.79 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
PubChem CID127049202
Molecular FormulaC36H40F6N4O6S
Molecular Weight770.79 g/mol
Exact Mass770.26
IUPAC Name2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
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)C(=O)O)CC1
InChIInChI=1S/C36H40F6N4O6S/c1-4-8-28-34(52-23-19-29(53-21-23)36(40,41)42,12-7-14-46(28)30(47)24-20-43-13-11-25(24)35(37,38)39)31(48)45-17-15-44(16-18-45)26-9-5-6-10-27(26)51-22-33(2,3)32(49)50/h5-6,9-11,13,19-21,28H,4,7-8,12,14-18,22H2,1-3H3,(H,49,50)/t28-,34+/m1/s1
InChIKeyHSEVRJVQJJBHFO-MYVCOICNSA-N
XLogP7.24
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.79
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid (CID 127049202) is 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid 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)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
The InChIKey is HSEVRJVQJJBHFO-MYVCOICNSA-N. The full InChI is InChI=1S/C36H40F6N4O6S/c1-4-8-28-34(52-23-19-29(53-21-23)36(40,41)42,12-7-14-46(28)30(47)24-20-43-13-11-25(24)35(37,38)39)31(48)45-17-15-44(16-18-45)26-9-5-6-10-27(26)51-22-33(2,3)32(49)50/h5-6,9-11,13,19-21,28H,4,7-8,12,14-18,22H2,1-3H3,(H,49,50)/t28-,34+/m1/s1.
What are the key properties of 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid has a molecular weight of 770.79 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 127049202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).