(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C31H35F3N6O — CID 86272064

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

(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86272064) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 86272064
• Molecular Formula: C31H35F3N6O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.28
• IUPAC Name: (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1nccc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(C4CCCC4)CC3)cn2)n1
• InChI: InChI=1S/C31H35F3N6O/c1-22-35-17-14-29(37-22)38-28-12-8-24(20-36-28)21-40(27-15-18-39(19-16-27)26-4-2-3-5-26)30(41)13-9-23-6-10-25(11-7-23)31(32,33)34/h6-14,17,20,26-27H,2-5,15-16,18-19,21H2,1H3,(H,35,36,37,38)/b13-9+
• InChIKey: YMWDDZGYGBHHFC-UKTHLTGXSA-N
• XLogP: 6.39
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	6.39
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 (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86272064) is (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nccc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(C4CCCC4)CC3)cn2)n1.

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

The InChIKey is YMWDDZGYGBHHFC-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-22-35-17-14-29(37-22)38-28-12-8-24(20-36-28)21-40(27-15-18-39(19-16-27)26-4-2-3-5-26)30(41)13-9-23-6-10-25(11-7-23)31(32,33)34/h6-14,17,20,26-27H,2-5,15-16,18-19,21H2,1H3,(H,35,36,37,38)/b13-9+.

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

(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 564.66 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86272064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).