tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate

C23H27ClFN3O3 — CID 156741888

IUPACtert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(NC(=O)c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C23H27ClFN3O3/c1-23(2,3)31-22(30)28-11-9-15(10-12-28)13-17-5-4-6-20(26-17)27-21(29)18-8-7-16(24)14-19(18)25/h4-8,14-15H,9-13H2,1-3H3,(H,26,27,29)
InChIKeyFCBFCADXPUBGCG-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 156741888) has the molecular formula C23H27ClFN3O3 and a molecular weight of 447.94 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
PubChem CID156741888
Molecular FormulaC23H27ClFN3O3
Molecular Weight447.94 g/mol
Exact Mass447.17
IUPAC Nametert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(NC(=O)c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C23H27ClFN3O3/c1-23(2,3)31-22(30)28-11-9-15(10-12-28)13-17-5-4-6-20(26-17)27-21(29)18-8-7-16(24)14-19(18)25/h4-8,14-15H,9-13H2,1-3H3,(H,26,27,29)
InChIKeyFCBFCADXPUBGCG-UHFFFAOYSA-N
XLogP5.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175281835
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tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 166678132
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CID 10735287
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
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tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 110096641
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate (CID 156741888) is tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(NC(=O)c3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The InChIKey is FCBFCADXPUBGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c1-23(2,3)31-22(30)28-11-9-15(10-12-28)13-17-5-4-6-20(26-17)27-21(29)18-8-7-16(24)14-19(18)25/h4-8,14-15H,9-13H2,1-3H3,(H,26,27,29).
What are the key properties of tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156741888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).