tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate

C23H28ClFN2O3 — CID 167388900

IUPACtert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc1Cc1ccc(Cl)cc1F
InChIInChI=1S/C23H28ClFN2O3/c1-15-5-8-21(26-20(15)13-16-6-7-17(24)14-19(16)25)29-18-9-11-27(12-10-18)22(28)30-23(2,3)4/h5-8,14,18H,9-13H2,1-4H3
InChIKeySXUQTVUOZKBLFB-UHFFFAOYSA-N
MW434.94 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 167388900) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID167388900
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Nametert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc1Cc1ccc(Cl)cc1F
InChIInChI=1S/C23H28ClFN2O3/c1-15-5-8-21(26-20(15)13-16-6-7-17(24)14-19(16)25)29-18-9-11-27(12-10-18)22(28)30-23(2,3)4/h5-8,14,18H,9-13H2,1-4H3
InChIKeySXUQTVUOZKBLFB-UHFFFAOYSA-N
XLogP5.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate
CID 167388889
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 167388806
tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 169090339
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 151484896
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 167388900) is tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate is Cc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc1Cc1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is SXUQTVUOZKBLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O3/c1-15-5-8-21(26-20(15)13-16-6-7-17(24)14-19(16)25)29-18-9-11-27(12-10-18)22(28)30-23(2,3)4/h5-8,14,18H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 434.94 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 167388900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).