N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C52H59F3N6O4 — CID 177202276

About N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202276) has the molecular formula C52H59F3N6O4 and a molecular weight of 889.08 g/mol. Its IUPAC name is N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• PubChem CID: 177202276
• Molecular Formula: C52H59F3N6O4
• Molecular Weight: 889.08 g/mol
• Exact Mass: 888.45
• IUPAC Name: N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• SMILES: C=CCCC(C(=O)NC)N(C)Cc1cc(N2CCC(C3CCN(Cc4cccc(C(C)NC(=O)c5ccc6c(Oc7ccc(C(F)(F)F)cc7)cccc6c5)n4)CC3)CC2)ccc1C=O
• InChI: InChI=1S/C52H59F3N6O4/c1-5-6-12-48(51(64)56-3)59(4)32-41-31-44(18-14-40(41)34-62)61-28-24-37(25-29-61)36-22-26-60(27-23-36)33-43-10-8-11-47(58-43)35(2)57-50(63)39-15-21-46-38(30-39)9-7-13-49(46)65-45-19-16-42(17-20-45)52(53,54)55/h5,7-11,13-21,30-31,34-37,48H,1,6,12,22-29,32-33H2,2-4H3,(H,56,64)(H,57,63)
• InChIKey: BZBZFDZNCJIEMN-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.08
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The IUPAC name of N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202276) is N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C=CCCC(C(=O)NC)N(C)Cc1cc(N2CCC(C3CCN(Cc4cccc(C(C)NC(=O)c5ccc6c(Oc7ccc(C(F)(F)F)cc7)cccc6c5)n4)CC3)CC2)ccc1C=O.

What is the InChIKey of N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The InChIKey is BZBZFDZNCJIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59F3N6O4/c1-5-6-12-48(51(64)56-3)59(4)32-41-31-44(18-14-40(41)34-62)61-28-24-37(25-29-61)36-22-26-60(27-23-36)33-43-10-8-11-47(58-43)35(2)57-50(63)39-15-21-46-38(30-39)9-7-13-49(46)65-45-19-16-42(17-20-45)52(53,54)55/h5,7-11,13-21,30-31,34-37,48H,1,6,12,22-29,32-33H2,2-4H3,(H,56,64)(H,57,63).

What are the key properties of N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 889.08 g/mol, XLogP of 9.99, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[[4-[1-[4-formyl-3-[[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]methyl]phenyl]piperidin-4-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).