tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate

C27H31F2N3O5 — CID 163379982

IUPACtert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1cccnc1COc1ccc2oc(C)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3(F)F)c2c1
InChIInChI=1S/C27H31F2N3O5/c1-16-7-6-11-30-20(16)14-35-18-8-9-21-19(13-18)23(17(2)36-21)24(33)31-22-10-12-32(15-27(22,28)29)25(34)37-26(3,4)5/h6-9,11,13,22H,10,12,14-15H2,1-5H3,(H,31,33)
InChIKeyONLCASMVWXIKEA-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.40
Rot. Bonds5

About tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 163379982) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID163379982
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Nametert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1cccnc1COc1ccc2oc(C)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3(F)F)c2c1
InChIInChI=1S/C27H31F2N3O5/c1-16-7-6-11-30-20(16)14-35-18-8-9-21-19(13-18)23(17(2)36-21)24(33)31-22-10-12-32(15-27(22,28)29)25(34)37-26(3,4)5/h6-9,11,13,22H,10,12,14-15H2,1-5H3,(H,31,33)
InChIKeyONLCASMVWXIKEA-UHFFFAOYSA-N
XLogP5.40
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate (CID 163379982) is tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate is Cc1cccnc1COc1ccc2oc(C)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3(F)F)c2c1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is ONLCASMVWXIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-16-7-6-11-30-20(16)14-35-18-8-9-21-19(13-18)23(17(2)36-21)24(33)31-22-10-12-32(15-27(22,28)29)25(34)37-26(3,4)5/h6-9,11,13,22H,10,12,14-15H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 515.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163379982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).