N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C33H39F3N6O — CID 154270518

About N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 154270518) has the molecular formula C33H39F3N6O and a molecular weight of 592.71 g/mol. Its IUPAC name is N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 154270518
• Molecular Formula: C33H39F3N6O
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.31
• IUPAC Name: N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cc(Nc2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C3CCN(C4CCN(C)CC4)CC3)cn2)ccn1
• InChI: InChI=1S/C33H39F3N6O/c1-24-21-28(11-16-37-24)39-31-9-5-26(22-38-31)23-42(30-14-19-41(20-15-30)29-12-17-40(2)18-13-29)32(43)10-6-25-3-7-27(8-4-25)33(34,35)36/h3-11,16,21-22,29-30H,12-15,17-20,23H2,1-2H3,(H,37,38,39)
• InChIKey: GOYDAKAUQOIDFN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	6.15
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-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 154270518) is N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Nc2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C3CCN(C4CCN(C)CC4)CC3)cn2)ccn1.

What is the InChIKey of N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is GOYDAKAUQOIDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O/c1-24-21-28(11-16-37-24)39-31-9-5-26(22-38-31)23-42(30-14-19-41(20-15-30)29-12-17-40(2)18-13-29)32(43)10-6-25-3-7-27(8-4-25)33(34,35)36/h3-11,16,21-22,29-30H,12-15,17-20,23H2,1-2H3,(H,37,38,39).

What are the key properties of N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 592.71 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 154270518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).