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

C48H46F3N5O4 — CID 177202235

IUPACN-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC=C1CCC(N(C)Cc2cc(C#CC3CCN(Cc4cccc(C(C)NC(=O)c5ccc6c(Oc7ccc(C(F)(F)F)cc7)cccc6c5)n4)CC3)ccc2C=O)C(=O)N1
InChIInChI=1S/C48H46F3N5O4/c1-31-10-21-44(47(59)52-31)55(3)28-38-26-34(13-14-37(38)30-57)12-11-33-22-24-56(25-23-33)29-40-7-5-8-43(54-40)32(2)53-46(58)36-15-20-42-35(27-36)6-4-9-45(42)60-41-18-16-39(17-19-41)48(49,50)51/h4-9,13-20,26-27,30,32-33,44H,1,10,21-25,28-29H2,2-3H3,(H,52,59)(H,53,58)
InChIKeyHMMSIMPVTWSIKW-UHFFFAOYSA-N
MW813.92 g/mol
LogP8.84
Rot. Bonds11

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

N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202235) has the molecular formula C48H46F3N5O4 and a molecular weight of 813.92 g/mol. Its IUPAC name is N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID177202235
Molecular FormulaC48H46F3N5O4
Molecular Weight813.92 g/mol
Exact Mass813.35
IUPAC NameN-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC=C1CCC(N(C)Cc2cc(C#CC3CCN(Cc4cccc(C(C)NC(=O)c5ccc6c(Oc7ccc(C(F)(F)F)cc7)cccc6c5)n4)CC3)ccc2C=O)C(=O)N1
InChIInChI=1S/C48H46F3N5O4/c1-31-10-21-44(47(59)52-31)55(3)28-38-26-34(13-14-37(38)30-57)12-11-33-22-24-56(25-23-33)29-40-7-5-8-43(54-40)32(2)53-46(58)36-15-20-42-35(27-36)6-4-9-45(42)60-41-18-16-39(17-19-41)48(49,50)51/h4-9,13-20,26-27,30,32-33,44H,1,10,21-25,28-29H2,2-3H3,(H,52,59)(H,53,58)
InChIKeyHMMSIMPVTWSIKW-UHFFFAOYSA-N
XLogP8.84
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.92
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202235) is N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C=C1CCC(N(C)Cc2cc(C#CC3CCN(Cc4cccc(C(C)NC(=O)c5ccc6c(Oc7ccc(C(F)(F)F)cc7)cccc6c5)n4)CC3)ccc2C=O)C(=O)N1.
What is the InChIKey of N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is HMMSIMPVTWSIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F3N5O4/c1-31-10-21-44(47(59)52-31)55(3)28-38-26-34(13-14-37(38)30-57)12-11-33-22-24-56(25-23-33)29-40-7-5-8-43(54-40)32(2)53-46(58)36-15-20-42-35(27-36)6-4-9-45(42)60-41-18-16-39(17-19-41)48(49,50)51/h4-9,13-20,26-27,30,32-33,44H,1,10,21-25,28-29H2,2-3H3,(H,52,59)(H,53,58).
What are the key properties of N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 813.92 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[[4-[2-[4-formyl-3-[[methyl-(6-methylidene-2-oxopiperidin-3-yl)amino]methyl]phenyl]ethynyl]piperidin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).