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

C28H30F4N4O3 — CID 58617694

IUPAC2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H30F4N4O3/c29-23-6-5-19(15-22(23)28(30,31)32)34-27(39)36-13-9-18(10-14-36)25(26(37)38)35-11-7-17(8-12-35)21-16-33-24-4-2-1-3-20(21)24/h1-6,15-18,25,33H,7-14H2,(H,34,39)(H,37,38)
InChIKeyGHHLTZSUEXPUNO-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.90
Rot. Bonds5

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

2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 58617694) has the molecular formula C28H30F4N4O3 and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID58617694
Molecular FormulaC28H30F4N4O3
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC Name2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C28H30F4N4O3/c29-23-6-5-19(15-22(23)28(30,31)32)34-27(39)36-13-9-18(10-14-36)25(26(37)38)35-11-7-17(8-12-35)21-16-33-24-4-2-1-3-20(21)24/h1-6,15-18,25,33H,7-14H2,(H,34,39)(H,37,38)
InChIKeyGHHLTZSUEXPUNO-UHFFFAOYSA-N
XLogP5.90
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 58617694) is 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is GHHLTZSUEXPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O3/c29-23-6-5-19(15-22(23)28(30,31)32)34-27(39)36-13-9-18(10-14-36)25(26(37)38)35-11-7-17(8-12-35)21-16-33-24-4-2-1-3-20(21)24/h1-6,15-18,25,33H,7-14H2,(H,34,39)(H,37,38).
What are the key properties of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 546.57 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 58617694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).