N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C34H36F3N5O2 — CID 154395026

About N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 154395026) has the molecular formula C34H36F3N5O2 and a molecular weight of 603.69 g/mol. Its IUPAC name is N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 154395026
• Molecular Formula: C34H36F3N5O2
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.28
• IUPAC Name: N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cc(Nc2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C3CCN(Cc4c(C)noc4C)CC3)cc2)ccn1
• InChI: InChI=1S/C34H36F3N5O2/c1-23-20-30(14-17-38-23)39-29-11-6-27(7-12-29)21-42(33(43)13-8-26-4-9-28(10-5-26)34(35,36)37)31-15-18-41(19-16-31)22-32-24(2)40-44-25(32)3/h4-14,17,20,31H,15-16,18-19,21-22H2,1-3H3,(H,38,39)
• InChIKey: IJCWUSVEUQEALQ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 154395026) is N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Nc2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C3CCN(Cc4c(C)noc4C)CC3)cc2)ccn1.

What is the InChIKey of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is IJCWUSVEUQEALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O2/c1-23-20-30(14-17-38-23)39-29-11-6-27(7-12-29)21-42(33(43)13-8-26-4-9-28(10-5-26)34(35,36)37)31-15-18-41(19-16-31)22-32-24(2)40-44-25(32)3/h4-14,17,20,31H,15-16,18-19,21-22H2,1-3H3,(H,38,39).

What are the key properties of N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 603.69 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 154395026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).