N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C₄₀H₃₇F₃N₆O₄ — CID 177202253

About N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202253) has the molecular formula C₄₀H₃₇F₃N₆O₄ and a molecular weight of 722.77 g/mol. Its IUPAC name is N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• PubChem CID: 177202253
• Molecular Formula: C₄₀H₃₇F₃N₆O₄
• Molecular Weight: 722.77 g/mol
• Exact Mass: 722.28
• IUPAC Name: N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)n1
• InChI: InChI=1S/C40H37F3N6O4/c1-26(44-38(51)28-8-17-34-27(24-28)4-2-7-36(34)53-33-15-9-29(10-16-33)40(41,42)43)35-6-3-5-30(45-35)25-47-20-22-48(23-21-47)31-11-13-32(14-12-31)49-19-18-37(50)46-39(49)52/h2-17,24,26H,18-23,25H2,1H3,(H,44,51)(H,46,50,52)/t26-/m0/s1
• InChIKey: RQUFYWJJWMXVEX-SANMLTNESA-N
• XLogP: 7.31
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.77
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The IUPAC name of N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202253) is N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)n1.

What is the InChIKey of N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The InChIKey is RQUFYWJJWMXVEX-SANMLTNESA-N. The full InChI is InChI=1S/C40H37F3N6O4/c1-26(44-38(51)28-8-17-34-27(24-28)4-2-7-36(34)53-33-15-9-29(10-16-33)40(41,42)43)35-6-3-5-30(45-35)25-47-20-22-48(23-21-47)31-11-13-32(14-12-31)49-19-18-37(50)46-39(49)52/h2-17,24,26H,18-23,25H2,1H3,(H,44,51)(H,46,50,52)/t26-/m0/s1.

What are the key properties of N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 722.77 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177202253 — identifiers, structure, computed properties (public domain)

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