N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C30H33F3N6O — CID 154210608

About N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 154210608) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 154210608
• Molecular Formula: C30H33F3N6O
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.27
• IUPAC Name: N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(C(F)(F)F)cc1)N(Cc1ccc(Nc2ccncn2)nc1)C1CCN(C2CCCC2)CC1
• InChI: InChI=1S/C30H33F3N6O/c31-30(32,33)24-9-5-22(6-10-24)8-12-29(40)39(26-14-17-38(18-15-26)25-3-1-2-4-25)20-23-7-11-27(35-19-23)37-28-13-16-34-21-36-28/h5-13,16,19,21,25-26H,1-4,14-15,17-18,20H2,(H,34,35,36,37)
• InChIKey: UYRVVJAKKVOYCG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	6.08
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-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 154210608) is N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(C(F)(F)F)cc1)N(Cc1ccc(Nc2ccncn2)nc1)C1CCN(C2CCCC2)CC1.

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

The InChIKey is UYRVVJAKKVOYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O/c31-30(32,33)24-9-5-22(6-10-24)8-12-29(40)39(26-14-17-38(18-15-26)25-3-1-2-4-25)20-23-7-11-27(35-19-23)37-28-13-16-34-21-36-28/h5-13,16,19,21,25-26H,1-4,14-15,17-18,20H2,(H,34,35,36,37).

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

N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 550.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopentylpiperidin-4-yl)-N-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 154210608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).