tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate

C26H27F2N3O4 — CID 68548871

IUPACtert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(Cc2cncnc2)c2ccc(OC(F)F)c(OC3CC3)c2)cc1
InChIInChI=1S/C26H27F2N3O4/c1-26(2,3)35-24(32)18-4-6-19(7-5-18)31(15-17-13-29-16-30-14-17)20-8-11-22(34-25(27)28)23(12-20)33-21-9-10-21/h4-8,11-14,16,21,25H,9-10,15H2,1-3H3
InChIKeyPPFZBSVVYVVEBH-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.91
Rot. Bonds9

About tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate

tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate (PubChem CID 68548871) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
PubChem CID68548871
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Nametert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(Cc2cncnc2)c2ccc(OC(F)F)c(OC3CC3)c2)cc1
InChIInChI=1S/C26H27F2N3O4/c1-26(2,3)35-24(32)18-4-6-19(7-5-18)31(15-17-13-29-16-30-14-17)20-8-11-22(34-25(27)28)23(12-20)33-21-9-10-21/h4-8,11-14,16,21,25H,9-10,15H2,1-3H3
InChIKeyPPFZBSVVYVVEBH-UHFFFAOYSA-N
XLogP5.91
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68552685
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
CID 87483289
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91275164
tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68522385
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate (CID 68548871) is tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate is CC(C)(C)OC(=O)c1ccc(N(Cc2cncnc2)c2ccc(OC(F)F)c(OC3CC3)c2)cc1.
What is the InChIKey of tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate?
The InChIKey is PPFZBSVVYVVEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-26(2,3)35-24(32)18-4-6-19(7-5-18)31(15-17-13-29-16-30-14-17)20-8-11-22(34-25(27)28)23(12-20)33-21-9-10-21/h4-8,11-14,16,21,25H,9-10,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate?
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate has a molecular weight of 483.52 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate is sourced from PubChem (CID 68548871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).