2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid

C23H20ClF3N2O4 — CID 66744454

IUPAC2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCC(c3ccccc3OC(F)(F)F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C23H20ClF3N2O4/c24-15-5-6-17-18(12-29(13-21(30)31)19(17)11-15)22(32)28-9-7-14(8-10-28)16-3-1-2-4-20(16)33-23(25,26)27/h1-6,11-12,14H,7-10,13H2,(H,30,31)
InChIKeyVKYBKLYZJPNGFF-UHFFFAOYSA-N
MW480.87 g/mol
LogP5.30
Rot. Bonds5

About 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid

2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid (PubChem CID 66744454) has the molecular formula C23H20ClF3N2O4 and a molecular weight of 480.87 g/mol. Its IUPAC name is 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid
PubChem CID66744454
Molecular FormulaC23H20ClF3N2O4
Molecular Weight480.87 g/mol
Exact Mass480.11
IUPAC Name2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCC(c3ccccc3OC(F)(F)F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C23H20ClF3N2O4/c24-15-5-6-17-18(12-29(13-21(30)31)19(17)11-15)22(32)28-9-7-14(8-10-28)16-3-1-2-4-20(16)33-23(25,26)27/h1-6,11-12,14H,7-10,13H2,(H,30,31)
InChIKeyVKYBKLYZJPNGFF-UHFFFAOYSA-N
XLogP5.30
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid (CID 66744454) is 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N2CCC(c3ccccc3OC(F)(F)F)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid?
The InChIKey is VKYBKLYZJPNGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4/c24-15-5-6-17-18(12-29(13-21(30)31)19(17)11-15)22(32)28-9-7-14(8-10-28)16-3-1-2-4-20(16)33-23(25,26)27/h1-6,11-12,14H,7-10,13H2,(H,30,31).
What are the key properties of 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid?
2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid has a molecular weight of 480.87 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]indol-1-yl]acetic acid is sourced from PubChem (CID 66744454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).