N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide

C29H32BF2NO5 — CID 140861789

IUPACN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(F)(F)C(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C29H32BF2NO5/c1-27(2)19-14-23(27)28(3)24(15-19)37-30(38-28)25(13-17-16-36-22-8-6-5-7-21(17)22)33-26(34)29(31,32)18-9-11-20(35-4)12-10-18/h5-12,16,19,23-25H,13-15H2,1-4H3,(H,33,34)/t19-,23-,24+,25-,28-/m0/s1
InChIKeyFDQCNSPIVFINJQ-HKSODBGBSA-N
MW523.39 g/mol
LogP5.53
Rot. Bonds7

About N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide

N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide (PubChem CID 140861789) has the molecular formula C29H32BF2NO5 and a molecular weight of 523.39 g/mol. Its IUPAC name is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide
PubChem CID140861789
Molecular FormulaC29H32BF2NO5
Molecular Weight523.39 g/mol
Exact Mass523.23
IUPAC NameN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(F)(F)C(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C29H32BF2NO5/c1-27(2)19-14-23(27)28(3)24(15-19)37-30(38-28)25(13-17-16-36-22-8-6-5-7-21(17)22)33-26(34)29(31,32)18-9-11-20(35-4)12-10-18/h5-12,16,19,23-25H,13-15H2,1-4H3,(H,33,34)/t19-,23-,24+,25-,28-/m0/s1
InChIKeyFDQCNSPIVFINJQ-HKSODBGBSA-N
XLogP5.53
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide (CID 140861789) is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide is COc1ccc(C(F)(F)C(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.
What is the InChIKey of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide?
The InChIKey is FDQCNSPIVFINJQ-HKSODBGBSA-N. The full InChI is InChI=1S/C29H32BF2NO5/c1-27(2)19-14-23(27)28(3)24(15-19)37-30(38-28)25(13-17-16-36-22-8-6-5-7-21(17)22)33-26(34)29(31,32)18-9-11-20(35-4)12-10-18/h5-12,16,19,23-25H,13-15H2,1-4H3,(H,33,34)/t19-,23-,24+,25-,28-/m0/s1.
What are the key properties of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide?
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide has a molecular weight of 523.39 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-difluoro-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 140861789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).