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

C28H31F3N4O4 — CID 11562947

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O4/c29-28(30,31)39-21-7-5-20(6-8-21)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)
InChIKeyOQWJBAKMOUYPFJ-UHFFFAOYSA-N
MW544.57 g/mol
LogP5.64
Rot. Bonds6

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

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 11562947) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid
PubChem CID11562947
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H31F3N4O4/c29-28(30,31)39-21-7-5-20(6-8-21)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)
InChIKeyOQWJBAKMOUYPFJ-UHFFFAOYSA-N
XLogP5.64
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid (CID 11562947) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccc(OC(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-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is OQWJBAKMOUYPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c29-28(30,31)39-21-7-5-20(6-8-21)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-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 544.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11562947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).