2-[(3R,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)benzamide

C27H31BF4N2O6 — CID 140814436

IUPAC2-[(3R,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)benzamide
SMILESCC1(C)OB(c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C27H31BF4N2O6/c1-25(2)26(3,4)40-28(39-25)17-7-10-21(19(14-17)24(33)36)37-22-11-12-34(15-20(22)29)23(35)13-16-5-8-18(9-6-16)38-27(30,31)32/h5-10,14,20,22H,11-13,15H2,1-4H3,(H2,33,36)/t20-,22+/m1/s1
InChIKeySAAPZGJXWRVQLE-IRLDBZIGSA-N
MW566.36 g/mol
LogP3.54
Rot. Bonds7

About 2-[(3R,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)benzamide

2-[(3R,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)benzamide (PubChem CID 140814436) has the molecular formula C27H31BF4N2O6 and a molecular weight of 566.36 g/mol. Its IUPAC name is 2-[(3R,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)benzamide.

Molecular Properties

Compound Name2-[(3R,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)benzamide
PubChem CID140814436
Molecular FormulaC27H31BF4N2O6
Molecular Weight566.36 g/mol
Exact Mass566.22
IUPAC Name2-[(3R,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)benzamide
SMILESCC1(C)OB(c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C27H31BF4N2O6/c1-25(2)26(3,4)40-28(39-25)17-7-10-21(19(14-17)24(33)36)37-22-11-12-34(15-20(22)29)23(35)13-16-5-8-18(9-6-16)38-27(30,31)32/h5-10,14,20,22H,11-13,15H2,1-4H3,(H2,33,36)/t20-,22+/m1/s1
InChIKeySAAPZGJXWRVQLE-IRLDBZIGSA-N
XLogP3.54
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3R,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)benzamide?
The IUPAC name of 2-[(3R,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)benzamide (CID 140814436) is 2-[(3R,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)benzamide.
What is the SMILES notation for 2-[(3R,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)benzamide?
The canonical SMILES for 2-[(3R,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)benzamide is CC1(C)OB(c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)OC1(C)C.
What is the InChIKey of 2-[(3R,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)benzamide?
The InChIKey is SAAPZGJXWRVQLE-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H31BF4N2O6/c1-25(2)26(3,4)40-28(39-25)17-7-10-21(19(14-17)24(33)36)37-22-11-12-34(15-20(22)29)23(35)13-16-5-8-18(9-6-16)38-27(30,31)32/h5-10,14,20,22H,11-13,15H2,1-4H3,(H2,33,36)/t20-,22+/m1/s1.
What are the key properties of 2-[(3R,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)benzamide?
2-[(3R,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)benzamide has a molecular weight of 566.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,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)benzamide is sourced from PubChem (CID 140814436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).