tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate

C29H33FN2O4 — CID 91275164

IUPACtert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCOc1cc(F)c(N(Cc2cccnc2)c2ccc(C(=O)OC(C)(C)C)cc2)cc1OC1CCCC1
InChIInChI=1S/C29H33FN2O4/c1-29(2,3)36-28(33)21-11-13-22(14-12-21)32(19-20-8-7-15-31-18-20)25-17-27(26(34-4)16-24(25)30)35-23-9-5-6-10-23/h7-8,11-18,23H,5-6,9-10,19H2,1-4H3
InChIKeyPVRYKWHMPZLJER-UHFFFAOYSA-N
MW492.59 g/mol
LogP6.84
Rot. Bonds8

About tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate

tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (PubChem CID 91275164) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
PubChem CID91275164
Molecular FormulaC29H33FN2O4
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Nametert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCOc1cc(F)c(N(Cc2cccnc2)c2ccc(C(=O)OC(C)(C)C)cc2)cc1OC1CCCC1
InChIInChI=1S/C29H33FN2O4/c1-29(2,3)36-28(33)21-11-13-22(14-12-21)32(19-20-8-7-15-31-18-20)25-17-27(26(34-4)16-24(25)30)35-23-9-5-6-10-23/h7-8,11-18,23H,5-6,9-10,19H2,1-4H3
InChIKeyPVRYKWHMPZLJER-UHFFFAOYSA-N
XLogP6.84
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
N-(3-chloro-4-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10224353
2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 143068802
3-cyclopentyloxy-4-methoxy-N-(2-methylphenyl)-N-(pyridin-3-ylmethyl)aniline
CID 18453304
N-(3-cyclopentyloxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 22747548
3-cyclopentyloxy-4-methoxy-N-[4-(oxolan-2-yloxy)phenyl]-N-(pyridin-3-ylmethyl)aniline
CID 22747709
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
[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-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
(2R)-3-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
CID 44603330
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (CID 91275164) is tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is COc1cc(F)c(N(Cc2cccnc2)c2ccc(C(=O)OC(C)(C)C)cc2)cc1OC1CCCC1.
What is the InChIKey of tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The InChIKey is PVRYKWHMPZLJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-29(2,3)36-28(33)21-11-13-22(14-12-21)32(19-20-8-7-15-31-18-20)25-17-27(26(34-4)16-24(25)30)35-23-9-5-6-10-23/h7-8,11-18,23H,5-6,9-10,19H2,1-4H3.
What are the key properties of tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate has a molecular weight of 492.59 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is sourced from PubChem (CID 91275164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).