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

C32H36F3N5O — CID 118675833

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

(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 118675833) has the molecular formula C32H36F3N5O and a molecular weight of 563.67 g/mol. Its IUPAC name is (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 118675833
• Molecular Formula: C32H36F3N5O
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.29
• IUPAC Name: (E)-N-(1-cyclopentylpiperidin-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=C/c3ccc(C(F)(F)F)cc3)C3CCN(C4CCCC4)CC3)cn2)ccn1
• InChI: InChI=1S/C32H36F3N5O/c1-23-20-27(14-17-36-23)38-30-12-8-25(21-37-30)22-40(29-15-18-39(19-16-29)28-4-2-3-5-28)31(41)13-9-24-6-10-26(11-7-24)32(33,34)35/h6-14,17,20-21,28-29H,2-5,15-16,18-19,22H2,1H3,(H,36,37,38)/b13-9+
• InChIKey: RNEHWRPGWTVNLQ-UKTHLTGXSA-N
• XLogP: 7.00
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 118675833) is (E)-N-(1-cyclopentylpiperidin-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 (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(1-cyclopentylpiperidin-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=C/c3ccc(C(F)(F)F)cc3)C3CCN(C4CCCC4)CC3)cn2)ccn1.

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

The InChIKey is RNEHWRPGWTVNLQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H36F3N5O/c1-23-20-27(14-17-36-23)38-30-12-8-25(21-37-30)22-40(29-15-18-39(19-16-29)28-4-2-3-5-28)31(41)13-9-24-6-10-26(11-7-24)32(33,34)35/h6-14,17,20-21,28-29H,2-5,15-16,18-19,22H2,1H3,(H,36,37,38)/b13-9+.

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

(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 563.67 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[[6-[(2-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118675833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).