2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

C28H31F3N4O3 — CID 11635092

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O3/c29-28(30,31)20-5-7-21(8-6-20)33-27(38)35-15-11-19(12-16-35)25(26(36)37)34-13-9-18(10-14-34)23-17-32-24-4-2-1-3-22(23)24/h1-8,17-19,25,32H,9-16H2,(H,33,38)(H,36,37)
InChIKeyIQZMUEDWIVGCAQ-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.76
Rot. Bonds5

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 11635092) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID11635092
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O3/c29-28(30,31)20-5-7-21(8-6-20)33-27(38)35-15-11-19(12-16-35)25(26(36)37)34-13-9-18(10-14-34)23-17-32-24-4-2-1-3-22(23)24/h1-8,17-19,25,32H,9-16H2,(H,33,38)(H,36,37)
InChIKeyIQZMUEDWIVGCAQ-UHFFFAOYSA-N
XLogP5.76
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenylalanyltryptophan
CID 134906
N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan
CID 16007169
(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11540494
(2S)-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16049792
2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16327462
N-(benzylcarbamoyl)-L-tryptophan
CID 662122
(E)-2-(4-(1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(4-(trifluoromethyl)phenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11497533
(S,E)-2-(4-(1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11548199
(E)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11555541
2-(1-((4-(trifluoromethoxy)phenyl)carbamoyl)piperidin-4-yl)-2-(4-(1H-indol-3-yl)piperidin-1-yl)acetic acid
CID 11562947
2-(4-(1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11591776
(E)-3-(3,4-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11605635

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 11635092) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is IQZMUEDWIVGCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c29-28(30,31)20-5-7-21(8-6-20)33-27(38)35-15-11-19(12-16-35)25(26(36)37)34-13-9-18(10-14-34)23-17-32-24-4-2-1-3-22(23)24/h1-8,17-19,25,32H,9-16H2,(H,33,38)(H,36,37).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 528.58 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11635092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).