N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C25H24ClF3N6O2S — CID 146646558

About N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 146646558) has the molecular formula C25H24ClF3N6O2S and a molecular weight of 565.02 g/mol. Its IUPAC name is N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 146646558
• Molecular Formula: C25H24ClF3N6O2S
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.13
• IUPAC Name: N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CNc4cc(C(F)(F)F)c(Cl)cn4)s3)C2)cc1
• InChI: InChI=1S/C25H24ClF3N6O2S/c1-2-22(36)33-16-7-5-15(6-8-16)23(37)35-9-3-4-17(14-35)34-24-32-12-18(38-24)11-30-21-10-19(25(27,28)29)20(26)13-31-21/h2,5-8,10,12-13,17H,1,3-4,9,11,14H2,(H,30,31)(H,32,34)(H,33,36)
• InChIKey: ALIURTYZQYAYDF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 146646558) is N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CNc4cc(C(F)(F)F)c(Cl)cn4)s3)C2)cc1.

What is the InChIKey of N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is ALIURTYZQYAYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O2S/c1-2-22(36)33-16-7-5-15(6-8-16)23(37)35-9-3-4-17(14-35)34-24-32-12-18(38-24)11-30-21-10-19(25(27,28)29)20(26)13-31-21/h2,5-8,10,12-13,17H,1,3-4,9,11,14H2,(H,30,31)(H,32,34)(H,33,36).

What are the key properties of N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 565.02 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146646558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).