2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C30H37ClF3N3O3 — CID 129145859

IUPAC2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(CCc4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C30H37ClF3N3O3/c1-35(2)27(38)25-9-8-24(20-26(25)31)36-16-11-22(12-17-36)23-13-18-37(19-14-23)28(39)29(40,30(32,33)34)15-10-21-6-4-3-5-7-21/h3-9,20,22-23,40H,10-19H2,1-2H3
InChIKeyRJOHOOYPKVUOFM-UHFFFAOYSA-N
MW580.09 g/mol
LogP5.42
Rot. Bonds7

About 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145859) has the molecular formula C30H37ClF3N3O3 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145859
Molecular FormulaC30H37ClF3N3O3
Molecular Weight580.09 g/mol
Exact Mass579.25
IUPAC Name2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(CCc4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C30H37ClF3N3O3/c1-35(2)27(38)25-9-8-24(20-26(25)31)36-16-11-22(12-17-36)23-13-18-37(19-14-23)28(39)29(40,30(32,33)34)15-10-21-6-4-3-5-7-21/h3-9,20,22-23,40H,10-19H2,1-2H3
InChIKeyRJOHOOYPKVUOFM-UHFFFAOYSA-N
XLogP5.42
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide 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-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145859) is 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(CCc4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is RJOHOOYPKVUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N3O3/c1-35(2)27(38)25-9-8-24(20-26(25)31)36-16-11-22(12-17-36)23-13-18-37(19-14-23)28(39)29(40,30(32,33)34)15-10-21-6-4-3-5-7-21/h3-9,20,22-23,40H,10-19H2,1-2H3.
What are the key properties of 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 580.09 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-[2-hydroxy-4-phenyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).