tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

C24H27F3N2O3 — CID 66876309

IUPACtert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H27F3N2O3/c1-16-11-18(13-17-7-9-29(10-8-17)22(30)32-23(2,3)4)14-20(12-16)31-21-6-5-19(15-28-21)24(25,26)27/h5-6,11-15H,7-10H2,1-4H3
InChIKeyXXAJMDVXGAFXES-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.62
Rot. Bonds3

About tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 66876309) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID66876309
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Nametert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H27F3N2O3/c1-16-11-18(13-17-7-9-29(10-8-17)22(30)32-23(2,3)4)14-20(12-16)31-21-6-5-19(15-28-21)24(25,26)27/h5-6,11-15H,7-10H2,1-4H3
InChIKeyXXAJMDVXGAFXES-UHFFFAOYSA-N
XLogP6.62
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (CID 66876309) is tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is Cc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is XXAJMDVXGAFXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-16-11-18(13-17-7-9-29(10-8-17)22(30)32-23(2,3)4)14-20(12-16)31-21-6-5-19(15-28-21)24(25,26)27/h5-6,11-15H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 66876309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).