2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid

C26H30F3NO5 — CID 10028650

IUPAC2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCc1ccc([C@H]2CCCN(C(=O)OCCc3ccc(C(F)(F)F)cc3)C2)cc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H30F3NO5/c1-17-6-9-19(15-22(17)35-25(2,3)23(31)32)20-5-4-13-30(16-20)24(33)34-14-12-18-7-10-21(11-8-18)26(27,28)29/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,31,32)/t20-/m0/s1
InChIKeyCKQSLVDWKFKDOP-FQEVSTJZSA-N
MW493.52 g/mol
LogP5.81
Rot. Bonds7

About 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 10028650) has the molecular formula C26H30F3NO5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
PubChem CID10028650
Molecular FormulaC26H30F3NO5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCc1ccc([C@H]2CCCN(C(=O)OCCc3ccc(C(F)(F)F)cc3)C2)cc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H30F3NO5/c1-17-6-9-19(15-22(17)35-25(2,3)23(31)32)20-5-4-13-30(16-20)24(33)34-14-12-18-7-10-21(11-8-18)26(27,28)29/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,31,32)/t20-/m0/s1
InChIKeyCKQSLVDWKFKDOP-FQEVSTJZSA-N
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid (CID 10028650) is 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid is Cc1ccc([C@H]2CCCN(C(=O)OCCc3ccc(C(F)(F)F)cc3)C2)cc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The InChIKey is CKQSLVDWKFKDOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30F3NO5/c1-17-6-9-19(15-22(17)35-25(2,3)23(31)32)20-5-4-13-30(16-20)24(33)34-14-12-18-7-10-21(11-8-18)26(27,28)29/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,31,32)/t20-/m0/s1.
What are the key properties of 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 493.52 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10028650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).