tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate

C22H27ClFN3O2 — CID 56662130

IUPACtert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H27ClFN3O2/c1-22(2,3)29-21(28)26-17-8-11-27(12-9-17)20(15-5-4-10-25-14-15)18-7-6-16(23)13-19(18)24/h4-7,10,13-14,17,20H,8-9,11-12H2,1-3H3,(H,26,28)
InChIKeyMGYGXSLZKFRILB-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate (PubChem CID 56662130) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
PubChem CID56662130
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Nametert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H27ClFN3O2/c1-22(2,3)29-21(28)26-17-8-11-27(12-9-17)20(15-5-4-10-25-14-15)18-7-6-16(23)13-19(18)24/h4-7,10,13-14,17,20H,8-9,11-12H2,1-3H3,(H,26,28)
InChIKeyMGYGXSLZKFRILB-UHFFFAOYSA-N
XLogP4.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate (CID 56662130) is tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
The InChIKey is MGYGXSLZKFRILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c1-22(2,3)29-21(28)26-17-8-11-27(12-9-17)20(15-5-4-10-25-14-15)18-7-6-16(23)13-19(18)24/h4-7,10,13-14,17,20H,8-9,11-12H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate has a molecular weight of 419.93 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56662130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).