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

C30H37F3N4O — CID 86272315

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

(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86272315) has the molecular formula C30H37F3N4O and a molecular weight of 526.65 g/mol. Its IUPAC name is (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 86272315
• Molecular Formula: C30H37F3N4O
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.29
• IUPAC Name: (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccnc(N2CCCC2)c1)C1CCN(C2CCCC2)CC1
• InChI: InChI=1S/C30H37F3N4O/c31-30(32,33)25-10-7-23(8-11-25)9-12-29(38)37(27-14-19-35(20-15-27)26-5-1-2-6-26)22-24-13-16-34-28(21-24)36-17-3-4-18-36/h7-13,16,21,26-27H,1-6,14-15,17-20,22H2/b12-9+
• InChIKey: CDOZZFXPTDPCRE-FMIVXFBMSA-N
• XLogP: 6.15
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86272315) is (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccnc(N2CCCC2)c1)C1CCN(C2CCCC2)CC1.

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

The InChIKey is CDOZZFXPTDPCRE-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H37F3N4O/c31-30(32,33)25-10-7-23(8-11-25)9-12-29(38)37(27-14-19-35(20-15-27)26-5-1-2-6-26)22-24-13-16-34-28(21-24)36-17-3-4-18-36/h7-13,16,21,26-27H,1-6,14-15,17-20,22H2/b12-9+.

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

(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 526.65 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86272315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).