[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate

C27H34F3N3O4 — CID 147354750

IUPAC[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate
SMILESCC(C)(N)CC(N)C(C)(C)C(=O)OCC(COc1ccc2cc(-c3cccnc3)oc2c1)CC(F)(F)F
InChIInChI=1S/C27H34F3N3O4/c1-25(2,32)13-23(31)26(3,4)24(34)36-16-17(12-27(28,29)30)15-35-20-8-7-18-10-21(37-22(18)11-20)19-6-5-9-33-14-19/h5-11,14,17,23H,12-13,15-16,31-32H2,1-4H3
InChIKeyDGCBRZRZDLLZDZ-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.47
Rot. Bonds11

About [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate

[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate (PubChem CID 147354750) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate
PubChem CID147354750
Molecular FormulaC27H34F3N3O4
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Name[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate
SMILESCC(C)(N)CC(N)C(C)(C)C(=O)OCC(COc1ccc2cc(-c3cccnc3)oc2c1)CC(F)(F)F
InChIInChI=1S/C27H34F3N3O4/c1-25(2,32)13-23(31)26(3,4)24(34)36-16-17(12-27(28,29)30)15-35-20-8-7-18-10-21(37-22(18)11-20)19-6-5-9-33-14-19/h5-11,14,17,23H,12-13,15-16,31-32H2,1-4H3
InChIKeyDGCBRZRZDLLZDZ-UHFFFAOYSA-N
XLogP5.47
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155265558
[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155266358
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 147262763
[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262685
[3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
CID 146390863
[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate
CID 155265497
[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
CID 146391454
[5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate
CID 155238787
2-pyridin-3-yl-1-benzofuran-5-carboxylic acid
CID 66865227
[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238625
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 146390758

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The IUPAC name of [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate (CID 147354750) is [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate.
What is the SMILES notation for [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The canonical SMILES for [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate is CC(C)(N)CC(N)C(C)(C)C(=O)OCC(COc1ccc2cc(-c3cccnc3)oc2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The InChIKey is DGCBRZRZDLLZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4/c1-25(2,32)13-23(31)26(3,4)24(34)36-16-17(12-27(28,29)30)15-35-20-8-7-18-10-21(37-22(18)11-20)19-6-5-9-33-14-19/h5-11,14,17,23H,12-13,15-16,31-32H2,1-4H3.
What are the key properties of [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate?
[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate has a molecular weight of 521.58 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate is sourced from PubChem (CID 147354750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).