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

C25H33ClF3N3O3 — CID 129145818

IUPAC2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESC=CCC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H33ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h4-6,16-18,35H,1,7-15H2,2-3H3
InChIKeyYAQGVMXCNFIPRG-UHFFFAOYSA-N
MW516.00 g/mol
LogP4.37
Rot. Bonds6

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

2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145818) has the molecular formula C25H33ClF3N3O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145818
Molecular FormulaC25H33ClF3N3O3
Molecular Weight516.00 g/mol
Exact Mass515.22
IUPAC Name2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESC=CCC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H33ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h4-6,16-18,35H,1,7-15H2,2-3H3
InChIKeyYAQGVMXCNFIPRG-UHFFFAOYSA-N
XLogP4.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]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-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145818) is 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is C=CCC(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is YAQGVMXCNFIPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N3O3/c1-4-11-24(35,25(27,28)29)23(34)32-14-9-18(10-15-32)17-7-12-31(13-8-17)19-5-6-20(21(26)16-19)22(33)30(2)3/h4-6,16-18,35H,1,7-15H2,2-3H3.
What are the key properties of 2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[2-hydroxy-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 516.00 g/mol, XLogP of 4.37, 6 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-2-(trifluoromethyl)pent-4-enoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).