tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate

C27H29F2N3O4 — CID 68522385

IUPACtert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIInChI=1S/C27H29F2N3O4/c1-27(2,3)36-25(33)19-5-4-6-21(13-19)32(16-20-15-30-11-12-31-20)22-9-10-23(35-26(28)29)24(14-22)34-17-18-7-8-18/h4-6,9-15,18,26H,7-8,16-17H2,1-3H3
InChIKeyCJTOPHLZNYYYDA-UHFFFAOYSA-N
MW497.54 g/mol
LogP6.16
Rot. Bonds10

About tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate

tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate (PubChem CID 68522385) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
PubChem CID68522385
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Nametert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIInChI=1S/C27H29F2N3O4/c1-27(2,3)36-25(33)19-5-4-6-21(13-19)32(16-20-15-30-11-12-31-20)22-9-10-23(35-26(28)29)24(14-22)34-17-18-7-8-18/h4-6,9-15,18,26H,7-8,16-17H2,1-3H3
InChIKeyCJTOPHLZNYYYDA-UHFFFAOYSA-N
XLogP6.16
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68552685
tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91024081
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline
CID 59179159
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate
CID 159314622
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 160697434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate (CID 68522385) is tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate is CC(C)(C)OC(=O)c1cccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.
What is the InChIKey of tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate?
The InChIKey is CJTOPHLZNYYYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-27(2,3)36-25(33)19-5-4-6-21(13-19)32(16-20-15-30-11-12-31-20)22-9-10-23(35-26(28)29)24(14-22)34-17-18-7-8-18/h4-6,9-15,18,26H,7-8,16-17H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate?
tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate has a molecular weight of 497.54 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate is sourced from PubChem (CID 68522385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).