N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide

C27H26ClF3N4O2 — CID 45271544

IUPACN-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ncccc3C(F)(F)F)CC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C27H26ClF3N4O2/c1-26(2,18-7-4-3-5-8-18)25(37)33-19-10-11-22(21(28)17-19)34-13-15-35(16-14-34)24(36)23-20(27(29,30)31)9-6-12-32-23/h3-12,17H,13-16H2,1-2H3,(H,33,37)
InChIKeyFDAFNRMXIWVUJI-UHFFFAOYSA-N
MW530.98 g/mol
LogP5.63
Rot. Bonds5

About N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide

N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide (PubChem CID 45271544) has the molecular formula C27H26ClF3N4O2 and a molecular weight of 530.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide
PubChem CID45271544
Molecular FormulaC27H26ClF3N4O2
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC NameN-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ncccc3C(F)(F)F)CC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C27H26ClF3N4O2/c1-26(2,18-7-4-3-5-8-18)25(37)33-19-10-11-22(21(28)17-19)34-13-15-35(16-14-34)24(36)23-20(27(29,30)31)9-6-12-32-23/h3-12,17H,13-16H2,1-2H3,(H,33,37)
InChIKeyFDAFNRMXIWVUJI-UHFFFAOYSA-N
XLogP5.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide 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 N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide?
The IUPAC name of N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide (CID 45271544) is N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide.
What is the SMILES notation for N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide?
The canonical SMILES for N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide is CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ncccc3C(F)(F)F)CC2)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide?
The InChIKey is FDAFNRMXIWVUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O2/c1-26(2,18-7-4-3-5-8-18)25(37)33-19-10-11-22(21(28)17-19)34-13-15-35(16-14-34)24(36)23-20(27(29,30)31)9-6-12-32-23/h3-12,17H,13-16H2,1-2H3,(H,33,37).
What are the key properties of N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide?
N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide has a molecular weight of 530.98 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]phenyl]-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 45271544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).