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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Related Compounds

2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-1-piperazin-1-ylethanone;hydrochloride
CID 66744362
2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride
CID 87470632
N-(2-aminoethyl)-2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetamide
CID 59429610
2-[6-chloro-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 66744256
1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
CID 174548474
[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 162316904
2-[6-chloro-3-(piperidine-1-carbonyl)indol-1-yl]-1-(3,5-difluorophenyl)ethanone
CID 141166813
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 87327330
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
2-[6-chloro-3-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]indol-1-yl]-N-methylacetamide
CID 24987657
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
CID 67255402

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).