2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide

C26H30BF4N3O6 — CID 144867148

IUPAC2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
SMILESCC1(C)OB(c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3F)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C26H30BF4N3O6/c1-24(2)25(3,4)40-27(39-24)16-12-18(22(32)36)23(33-13-16)37-20-9-10-34(14-19(20)28)21(35)11-15-5-7-17(8-6-15)38-26(29,30)31/h5-8,12-13,19-20H,9-11,14H2,1-4H3,(H2,32,36)/t19?,20-/m0/s1
InChIKeyLWNYNIHQVJXBBT-ANYOKISRSA-N
MW567.35 g/mol
LogP2.94
Rot. Bonds7

About 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide

2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide (PubChem CID 144867148) has the molecular formula C26H30BF4N3O6 and a molecular weight of 567.35 g/mol. Its IUPAC name is 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
PubChem CID144867148
Molecular FormulaC26H30BF4N3O6
Molecular Weight567.35 g/mol
Exact Mass567.22
IUPAC Name2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
SMILESCC1(C)OB(c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3F)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C26H30BF4N3O6/c1-24(2)25(3,4)40-27(39-24)16-12-18(22(32)36)23(33-13-16)37-20-9-10-34(14-19(20)28)21(35)11-15-5-7-17(8-6-15)38-26(29,30)31/h5-8,12-13,19-20H,9-11,14H2,1-4H3,(H2,32,36)/t19?,20-/m0/s1
InChIKeyLWNYNIHQVJXBBT-ANYOKISRSA-N
XLogP2.94
TPSA113.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide (CID 144867148) is 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide is CC1(C)OB(c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3F)c(C(N)=O)c2)OC1(C)C.
What is the InChIKey of 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
The InChIKey is LWNYNIHQVJXBBT-ANYOKISRSA-N. The full InChI is InChI=1S/C26H30BF4N3O6/c1-24(2)25(3,4)40-27(39-24)16-12-18(22(32)36)23(33-13-16)37-20-9-10-34(14-19(20)28)21(35)11-15-5-7-17(8-6-15)38-26(29,30)31/h5-8,12-13,19-20H,9-11,14H2,1-4H3,(H2,32,36)/t19?,20-/m0/s1.
What are the key properties of 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide has a molecular weight of 567.35 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 144867148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).