2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C29H30F6N4O3 — CID 11642843

IUPAC2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H30F6N4O3/c30-28(31,32)19-13-20(29(33,34)35)15-21(14-19)37-27(42)39-11-7-18(8-12-39)25(26(40)41)38-9-5-17(6-10-38)23-16-36-24-4-2-1-3-22(23)24/h1-4,13-18,25,36H,5-12H2,(H,37,42)(H,40,41)
InChIKeyADLURBGUDQNPIB-UHFFFAOYSA-N
MW596.57 g/mol
LogP6.78
Rot. Bonds5

About 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 11642843) has the molecular formula C29H30F6N4O3 and a molecular weight of 596.57 g/mol. Its IUPAC name is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID11642843
Molecular FormulaC29H30F6N4O3
Molecular Weight596.57 g/mol
Exact Mass596.22
IUPAC Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H30F6N4O3/c30-28(31,32)19-13-20(29(33,34)35)15-21(14-19)37-27(42)39-11-7-18(8-12-39)25(26(40)41)38-9-5-17(6-10-38)23-16-36-24-4-2-1-3-22(23)24/h1-4,13-18,25,36H,5-12H2,(H,37,42)(H,40,41)
InChIKeyADLURBGUDQNPIB-UHFFFAOYSA-N
XLogP6.78
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.57
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 11642843) is 2-[1-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[[3,5-bis(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)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is ADLURBGUDQNPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O3/c30-28(31,32)19-13-20(29(33,34)35)15-21(14-19)37-27(42)39-11-7-18(8-12-39)25(26(40)41)38-9-5-17(6-10-38)23-16-36-24-4-2-1-3-22(23)24/h1-4,13-18,25,36H,5-12H2,(H,37,42)(H,40,41).
What are the key properties of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 596.57 g/mol, XLogP of 6.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 11642843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).