2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid

C25H29F3N2O3 — CID 127052763

IUPAC2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIInChI=1S/C25H29F3N2O3/c1-2-18(24(32)33)15-17-7-9-21(10-8-17)30-13-11-19(12-14-30)23(31)29-16-20-5-3-4-6-22(20)25(26,27)28/h3-10,18-19H,2,11-16H2,1H3,(H,29,31)(H,32,33)
InChIKeyCWVIRPIZEKRUKC-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.89
Rot. Bonds8

About 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid

2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid (PubChem CID 127052763) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid
PubChem CID127052763
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIInChI=1S/C25H29F3N2O3/c1-2-18(24(32)33)15-17-7-9-21(10-8-17)30-13-11-19(12-14-30)23(31)29-16-20-5-3-4-6-22(20)25(26,27)28/h3-10,18-19H,2,11-16H2,1H3,(H,29,31)(H,32,33)
InChIKeyCWVIRPIZEKRUKC-UHFFFAOYSA-N
XLogP4.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid (CID 127052763) is 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid?
The InChIKey is CWVIRPIZEKRUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-2-18(24(32)33)15-17-7-9-21(10-8-17)30-13-11-19(12-14-30)23(31)29-16-20-5-3-4-6-22(20)25(26,27)28/h3-10,18-19H,2,11-16H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid?
2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid has a molecular weight of 462.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127052763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).